2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole

C74H74ClFN14O5 — CID 158054859

IUPAC2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole
SMILESCN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.CN1CCN(c2nc3c(cc(O)c4ccccc43)[nH]2)CC1.CN1CCN(c2nc3c(cc(OCc4ccccc4)c4ccccc43)[nH]2)CC1.Clc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.[2H]CF
InChIInChI=1S/C23H24N4O.C18H13ClN2O.C16H16N4O2.C16H18N4O.CH3F/c1-26-11-13-27(14-12-26)23-24-20-15-21(28-16-17-7-3-2-4-8-17)18-9-5-6-10-19(18)22(20)25-23;19-18-20-15-10-16(22-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(15)21-18;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-19-6-8-20(9-7-19)16-17-13-10-14(21)11-4-2-3-5-12(11)15(13)18-16;1-2/h2-10,15H,11-14,16H2,1H3,(H,24,25);1-10H,11H2,(H,20,21);2-5H,6-9H2,1H3,(H,17,18);2-5,10,21H,6-9H2,1H3,(H,17,18);1H3/i;;;;1D
InChIKeyFJXNGJKKJXEZNS-KBJZJHATSA-N
MW1294.96 g/mol
LogP12.96
Rot. Bonds9

About 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole

2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole (PubChem CID 158054859) has the molecular formula C74H74ClFN14O5 and a molecular weight of 1294.96 g/mol. Its IUPAC name is 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole
PubChem CID158054859
Molecular FormulaC74H74ClFN14O5
Molecular Weight1294.96 g/mol
Exact Mass1293.57
IUPAC Name2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole
SMILESCN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.CN1CCN(c2nc3c(cc(O)c4ccccc43)[nH]2)CC1.CN1CCN(c2nc3c(cc(OCc4ccccc4)c4ccccc43)[nH]2)CC1.Clc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.[2H]CF
InChIInChI=1S/C23H24N4O.C18H13ClN2O.C16H16N4O2.C16H18N4O.CH3F/c1-26-11-13-27(14-12-26)23-24-20-15-21(28-16-17-7-3-2-4-8-17)18-9-5-6-10-19(18)22(20)25-23;19-18-20-15-10-16(22-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(15)21-18;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-19-6-8-20(9-7-19)16-17-13-10-14(21)11-4-2-3-5-12(11)15(13)18-16;1-2/h2-10,15H,11-14,16H2,1H3,(H,24,25);1-10H,11H2,(H,20,21);2-5H,6-9H2,1H3,(H,17,18);2-5,10,21H,6-9H2,1H3,(H,17,18);1H3/i;;;;1D
InChIKeyFJXNGJKKJXEZNS-KBJZJHATSA-N
XLogP12.96
TPSA206.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.96
LogP ≤ 512.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole with MolForge

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Related Compounds

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
[1-(chloromethyl)-7-[[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]-N-methylanilino]methyl]-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]methanone
CID 91404503
[1-(chloromethyl)-9-[[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-benzimidazol-4-yl]methyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
CID 91494171
2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol
CID 118210669
2-[5-[5-[3-[4-[1H-benzimidazol-2-yl(dibenzofuran-2-yl)amino]-3-methylphenyl]phenyl]-2-imino-3-(2-methylphenyl)benzimidazol-1-yl]-2-methylphenyl]phenol
CID 122592035
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
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
2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-pyrrolidin-1-ylbutan-1-one;2-pyrrolidin-1-ylethanamine
CID 157791580
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
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;methane;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 158260471
2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;deuterio(iodo)methane;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazol-5-ol;N,N-dimethyl-5-phenylmethoxy-3H-benzo[e]benzimidazol-2-amine;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;5-phenylmethoxy-1,3-dihydrobenzo[e]benzimidazol-2-one;4-phenylmethoxynaphthalene-1,2-diamine;phosphoryl trichloride
CID 158275253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?
The IUPAC name of 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole (CID 158054859) is 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole is CN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.CN1CCN(c2nc3c(cc(O)c4ccccc43)[nH]2)CC1.CN1CCN(c2nc3c(cc(OCc4ccccc4)c4ccccc43)[nH]2)CC1.Clc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.[2H]CF.
What is the InChIKey of 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?
The InChIKey is FJXNGJKKJXEZNS-KBJZJHATSA-N. The full InChI is InChI=1S/C23H24N4O.C18H13ClN2O.C16H16N4O2.C16H18N4O.CH3F/c1-26-11-13-27(14-12-26)23-24-20-15-21(28-16-17-7-3-2-4-8-17)18-9-5-6-10-19(18)22(20)25-23;19-18-20-15-10-16(22-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(15)21-18;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-19-6-8-20(9-7-19)16-17-13-10-14(21)11-4-2-3-5-12(11)15(13)18-16;1-2/h2-10,15H,11-14,16H2,1H3,(H,24,25);1-10H,11H2,(H,20,21);2-5H,6-9H2,1H3,(H,17,18);2-5,10,21H,6-9H2,1H3,(H,17,18);1H3/i;;;;1D.
What are the key properties of 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?
2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole has a molecular weight of 1294.96 g/mol, XLogP of 12.96, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenylmethoxy-3H-benzo[e]benzimidazole;deuterio(fluoro)methane;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazol-5-ol;2-(4-methylpiperazin-1-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole is sourced from PubChem (CID 158054859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).