1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide

C54H70N16O3 — CID 158620677

IUPAC1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide
SMILESCN(C)C(=O)c1cccc2[nH]cnc12.CN(C)Cc1cccc2[nH]cnc12.CN(C)Cc1cccc2c1ncn2CN(C)C.CN(C)Cc1cccc2ncn(CN(C)C)c12.O=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/2C13H20N4.C10H11N3O.C10H13N3.C8H6N2O2/c1-15(2)8-11-6-5-7-12-13(11)14-9-17(12)10-16(3)4;1-15(2)8-11-6-5-7-12-13(11)17(9-14-12)10-16(3)4;1-13(2)10(14)7-4-3-5-8-9(7)12-6-11-8;1-13(2)6-8-4-3-5-9-10(8)12-7-11-9;11-8(12)5-2-1-3-6-7(5)10-4-9-6/h2*5-7,9H,8,10H2,1-4H3;3-6H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyHXYKBOKDQSJZDY-UHFFFAOYSA-N
MW991.26 g/mol
LogP7.38
Rot. Bonds12

About 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide

1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide (PubChem CID 158620677) has the molecular formula C54H70N16O3 and a molecular weight of 991.26 g/mol. Its IUPAC name is 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide
PubChem CID158620677
Molecular FormulaC54H70N16O3
Molecular Weight991.26 g/mol
Exact Mass990.58
IUPAC Name1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide
SMILESCN(C)C(=O)c1cccc2[nH]cnc12.CN(C)Cc1cccc2[nH]cnc12.CN(C)Cc1cccc2c1ncn2CN(C)C.CN(C)Cc1cccc2ncn(CN(C)C)c12.O=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/2C13H20N4.C10H11N3O.C10H13N3.C8H6N2O2/c1-15(2)8-11-6-5-7-12-13(11)14-9-17(12)10-16(3)4;1-15(2)8-11-6-5-7-12-13(11)17(9-14-12)10-16(3)4;1-13(2)10(14)7-4-3-5-8-9(7)12-6-11-8;1-13(2)6-8-4-3-5-9-10(8)12-7-11-9;11-8(12)5-2-1-3-6-7(5)10-4-9-6/h2*5-7,9H,8,10H2,1-4H3;3-6H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyHXYKBOKDQSJZDY-UHFFFAOYSA-N
XLogP7.38
TPSA195.49 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.26
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

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2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[5-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530112
2-[5-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530608
2-[5-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
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2-[5-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155551201
2-[5-[[6-(Benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155554805
5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
CID 68158050
5-fluoro-3-phenyl-2-[2-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
CID 68280186
bis(2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-3H-benzimidazole-5-carboxylic acid);2,2,2-trifluoroacetic acid;dihydrate
CID 69838418
5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
CID 77456365

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide (CID 158620677) is 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide is CN(C)C(=O)c1cccc2[nH]cnc12.CN(C)Cc1cccc2[nH]cnc12.CN(C)Cc1cccc2c1ncn2CN(C)C.CN(C)Cc1cccc2ncn(CN(C)C)c12.O=C(O)c1cccc2[nH]cnc12.
What is the InChIKey of 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide?
The InChIKey is HXYKBOKDQSJZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N4.C10H11N3O.C10H13N3.C8H6N2O2/c1-15(2)8-11-6-5-7-12-13(11)14-9-17(12)10-16(3)4;1-15(2)8-11-6-5-7-12-13(11)17(9-14-12)10-16(3)4;1-13(2)10(14)7-4-3-5-8-9(7)12-6-11-8;1-13(2)6-8-4-3-5-9-10(8)12-7-11-9;11-8(12)5-2-1-3-6-7(5)10-4-9-6/h2*5-7,9H,8,10H2,1-4H3;3-6H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide?
1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide has a molecular weight of 991.26 g/mol, XLogP of 7.38, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-4-carboxylic acid;1-(1H-benzimidazol-4-yl)-N,N-dimethylmethanamine;1-[1-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[3-[(dimethylamino)methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 158620677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).