acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione

C95H94N18O11 — CID 157335969

IUPACacetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione
SMILESCC(=O)NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccn2C)c1.CC(=O)OC(C)=O.Cn1ccnc1COCc1cccc(-n2cnc3cc(CC4C(=O)c5ccccc5C4=O)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CN)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CO)ccc32)c1
InChIInChI=1S/C29H24N4O3.C22H23N5O2.C20H21N5O.C20H20N4O2.C4H6O3/c1-32-12-11-30-27(32)17-36-16-20-5-4-6-21(13-20)33-18-31-25-15-19(9-10-26(25)33)14-24-28(34)22-7-2-3-8-23(22)29(24)35;1-16(28)24-12-17-6-7-21-20(11-17)25-15-27(21)19-5-3-4-18(10-19)13-29-14-22-23-8-9-26(22)2;1-24-8-7-22-20(24)13-26-12-16-3-2-4-17(9-16)25-14-23-18-10-15(11-21)5-6-19(18)25;1-23-8-7-21-20(23)13-26-12-16-3-2-4-17(9-16)24-14-22-18-10-15(11-25)5-6-19(18)24;1-3(5)7-4(2)6/h2-13,15,18,24H,14,16-17H2,1H3;3-11,15H,12-14H2,1-2H3,(H,24,28);2-10,14H,11-13,21H2,1H3;2-10,14,25H,11-13H2,1H3;1-2H3
InChIKeyBFVMRZAXXMWMTM-UHFFFAOYSA-N
MW1663.91 g/mol
LogP13.82
Rot. Bonds26

About acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione

acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione (PubChem CID 157335969) has the molecular formula C95H94N18O11 and a molecular weight of 1663.91 g/mol. Its IUPAC name is acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione.

Molecular Properties

Compound Nameacetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione
PubChem CID157335969
Molecular FormulaC95H94N18O11
Molecular Weight1663.91 g/mol
Exact Mass1662.73
IUPAC Nameacetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione
SMILESCC(=O)NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccn2C)c1.CC(=O)OC(C)=O.Cn1ccnc1COCc1cccc(-n2cnc3cc(CC4C(=O)c5ccccc5C4=O)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CN)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CO)ccc32)c1
InChIInChI=1S/C29H24N4O3.C22H23N5O2.C20H21N5O.C20H20N4O2.C4H6O3/c1-32-12-11-30-27(32)17-36-16-20-5-4-6-21(13-20)33-18-31-25-15-19(9-10-26(25)33)14-24-28(34)22-7-2-3-8-23(22)29(24)35;1-16(28)24-12-17-6-7-21-20(11-17)25-15-27(21)19-5-3-4-18(10-19)13-29-14-22-23-8-9-26(22)2;1-24-8-7-22-20(24)13-26-12-16-3-2-4-17(9-16)25-14-23-18-10-15(11-21)5-6-19(18)25;1-23-8-7-21-20(23)13-26-12-16-3-2-4-17(9-16)24-14-22-18-10-15(11-25)5-6-19(18)24;1-3(5)7-4(2)6/h2-13,15,18,24H,14,16-17H2,1H3;3-11,15H,12-14H2,1-2H3,(H,24,28);2-10,14H,11-13,21H2,1H3;2-10,14,25H,11-13H2,1H3;1-2H3
InChIKeyBFVMRZAXXMWMTM-UHFFFAOYSA-N
XLogP13.82
TPSA332.34 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.91
LogP ≤ 513.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione with MolForge

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Related Compounds

methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
[(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[[4-[[4-[[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 59986214
2-methylpropyl N-[6-[2-benzyl-1-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 69274323
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]morpholine-4-carboxamide
CID 69301054
[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90979328
[(E)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[[4-[[4-[[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 91003668
methyl N-[1-[2-[6-[5-[2-[1-[2-[[6-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-benzimidazol-5-yl]methoxycarbonylamino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91013429
2-(Dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
Bis[4-(3-methylimidazol-3-ium-1-yl)butyl] 4-[3-(4-imidazol-1-ylbutyl)carbazol-9-yl]-5-[3-[4-(3-methylimidazol-3-ium-1-yl)butyl]carbazol-9-yl]benzene-1,2-dicarboxylate
CID 132201998
2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602954
2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602955
2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602973

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione?
The IUPAC name of acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione (CID 157335969) is acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione.
What is the SMILES notation for acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione?
The canonical SMILES for acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione is CC(=O)NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccn2C)c1.CC(=O)OC(C)=O.Cn1ccnc1COCc1cccc(-n2cnc3cc(CC4C(=O)c5ccccc5C4=O)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CN)ccc32)c1.Cn1ccnc1COCc1cccc(-n2cnc3cc(CO)ccc32)c1.
What is the InChIKey of acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione?
The InChIKey is BFVMRZAXXMWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3.C22H23N5O2.C20H21N5O.C20H20N4O2.C4H6O3/c1-32-12-11-30-27(32)17-36-16-20-5-4-6-21(13-20)33-18-31-25-15-19(9-10-26(25)33)14-24-28(34)22-7-2-3-8-23(22)29(24)35;1-16(28)24-12-17-6-7-21-20(11-17)25-15-27(21)19-5-3-4-18(10-19)13-29-14-22-23-8-9-26(22)2;1-24-8-7-22-20(24)13-26-12-16-3-2-4-17(9-16)25-14-23-18-10-15(11-21)5-6-19(18)25;1-23-8-7-21-20(23)13-26-12-16-3-2-4-17(9-16)24-14-22-18-10-15(11-25)5-6-19(18)24;1-3(5)7-4(2)6/h2-13,15,18,24H,14,16-17H2,1H3;3-11,15H,12-14H2,1-2H3,(H,24,28);2-10,14H,11-13,21H2,1H3;2-10,14,25H,11-13H2,1H3;1-2H3.
What are the key properties of acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione?
acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione has a molecular weight of 1663.91 g/mol, XLogP of 13.82, 26 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione is sourced from PubChem (CID 157335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).