acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine

C102H123N15O14 — CID 157144083

IUPACacetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine
SMILESCC.CC(=O)O.CC(C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12)N(C)C.CC(C(=O)O)N(C)C.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N(C)C.CC(c1nc2c(cc(O)c3ccccc32)[nH]1)N(C)C.CC(c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1)N(C)C.CO.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.[2H]C
InChIInChI=1S/C22H25N3O2.C22H23N3O.C17H14N2O3.C15H15N3O2.C15H17N3O.C5H11NO2.C2H4O2.C2H6.CH4O.CH4/c1-15(25(2)3)22(26)24-21-18-12-8-7-11-17(18)20(13-19(21)23)27-14-16-9-5-4-6-10-16;1-15(25(2)3)22-23-19-13-20(26-14-16-9-5-4-6-10-16)17-11-7-8-12-18(17)21(19)24-22;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-8(18(2)3)15-16-11-9-6-4-5-7-10(9)13(19)14(20)12(11)17-15;1-9(18(2)3)15-16-12-8-13(19)10-6-4-5-7-11(10)14(12)17-15;1-4(5(7)8)6(2)3;1-2(3)4;2*1-2;/h4-13,15H,14,23H2,1-3H3,(H,24,26);4-13,15H,14H2,1-3H3,(H,23,24);1-10H,11,18H2;4-8H,1-3H3,(H,16,17);4-9,19H,1-3H3,(H,16,17);4H,1-3H3,(H,7,8);1H3,(H,3,4);1-2H3;2H,1H3;1H4/i;;;;;;;;;1D
InChIKeyITMGEAKBUPQOBS-FZKYESRFSA-N
MW1784.20 g/mol
LogP19.22
Rot. Bonds21

About acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine

acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine (PubChem CID 157144083) has the molecular formula C102H123N15O14 and a molecular weight of 1784.20 g/mol. Its IUPAC name is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine.

Molecular Properties

Compound Nameacetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine
PubChem CID157144083
Molecular FormulaC102H123N15O14
Molecular Weight1784.20 g/mol
Exact Mass1782.94
IUPAC Nameacetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine
SMILESCC.CC(=O)O.CC(C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12)N(C)C.CC(C(=O)O)N(C)C.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N(C)C.CC(c1nc2c(cc(O)c3ccccc32)[nH]1)N(C)C.CC(c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1)N(C)C.CO.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.[2H]C
InChIInChI=1S/C22H25N3O2.C22H23N3O.C17H14N2O3.C15H15N3O2.C15H17N3O.C5H11NO2.C2H4O2.C2H6.CH4O.CH4/c1-15(25(2)3)22(26)24-21-18-12-8-7-11-17(18)20(13-19(21)23)27-14-16-9-5-4-6-10-16;1-15(25(2)3)22-23-19-13-20(26-14-16-9-5-4-6-10-16)17-11-7-8-12-18(17)21(19)24-22;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-8(18(2)3)15-16-11-9-6-4-5-7-10(9)13(19)14(20)12(11)17-15;1-9(18(2)3)15-16-12-8-13(19)10-6-4-5-7-11(10)14(12)17-15;1-4(5(7)8)6(2)3;1-2(3)4;2*1-2;/h4-13,15H,14,23H2,1-3H3,(H,24,26);4-13,15H,14H2,1-3H3,(H,23,24);1-10H,11,18H2;4-8H,1-3H3,(H,16,17);4-9,19H,1-3H3,(H,16,17);4H,1-3H3,(H,7,8);1H3,(H,3,4);1-2H3;2H,1H3;1H4/i;;;;;;;;;1D
InChIKeyITMGEAKBUPQOBS-FZKYESRFSA-N
XLogP19.22
TPSA403.41 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.20
LogP ≤ 519.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine with MolForge

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Related Compounds

(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-9,9a-dihydro-1H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
CID 160208157
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
CID 160992109
(3S)-2-[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 49767439
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 22669196
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118066760
2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol
CID 118210669
2-amino-4-(2-cyclohexyl-3H-benzimidazol-5-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitrobenzamide
CID 118342503
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-[2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-naphthalen-1-yl-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclohexyl]oxy-2,3-dihydro-1-benzofuran-5-yl]pyrrolidin-2-one
CID 134457789
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazol-5-ol;2-morpholin-4-ylpropanoic acid;2-nitro-4-phenylmethoxynaphthalen-1-amine;4-[1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethyl]morpholine
CID 157299184
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-nitro-4-phenylmethoxynaphthalen-1-amine;2-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)propan-2-ol;propane
CID 157907303
N-[2-amino-5-[3-(dimethylamino)propoxy]phenyl]-4-[2-[2-amino-5-[3-(dimethylamino)propoxy]phenyl]acetyl]naphthalene-1-carboxamide;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]naphthalen-1-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;naphthalene-1,4-dicarboxylic acid
CID 157995290

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine (CID 157144083) is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine.
What is the SMILES notation for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The canonical SMILES for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine is CC.CC(=O)O.CC(C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12)N(C)C.CC(C(=O)O)N(C)C.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N(C)C.CC(c1nc2c(cc(O)c3ccccc32)[nH]1)N(C)C.CC(c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1)N(C)C.CO.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.[2H]C.
What is the InChIKey of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The InChIKey is ITMGEAKBUPQOBS-FZKYESRFSA-N. The full InChI is InChI=1S/C22H25N3O2.C22H23N3O.C17H14N2O3.C15H15N3O2.C15H17N3O.C5H11NO2.C2H4O2.C2H6.CH4O.CH4/c1-15(25(2)3)22(26)24-21-18-12-8-7-11-17(18)20(13-19(21)23)27-14-16-9-5-4-6-10-16;1-15(25(2)3)22-23-19-13-20(26-14-16-9-5-4-6-10-16)17-11-7-8-12-18(17)21(19)24-22;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-8(18(2)3)15-16-11-9-6-4-5-7-10(9)13(19)14(20)12(11)17-15;1-9(18(2)3)15-16-12-8-13(19)10-6-4-5-7-11(10)14(12)17-15;1-4(5(7)8)6(2)3;1-2(3)4;2*1-2;/h4-13,15H,14,23H2,1-3H3,(H,24,26);4-13,15H,14H2,1-3H3,(H,23,24);1-10H,11,18H2;4-8H,1-3H3,(H,16,17);4-9,19H,1-3H3,(H,16,17);4H,1-3H3,(H,7,8);1H3,(H,3,4);1-2H3;2H,1H3;1H4/i;;;;;;;;;1D.
What are the key properties of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine?
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine has a molecular weight of 1784.20 g/mol, XLogP of 19.22, 21 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-(dimethylamino)propanamide;deuteriomethane;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[1-(dimethylamino)ethyl]-3H-benzo[e]benzimidazol-5-ol;2-(dimethylamino)propanoic acid;N,N-dimethyl-1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethanamine;ethane;methanol;2-nitro-4-phenylmethoxynaphthalen-1-amine is sourced from PubChem (CID 157144083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).