3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid

C20H28N4O4 — CID 67845712

IUPAC3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCOc1cc2c(cc1C(=O)NCCC(=O)O)nc(CCC1CCNCC1)n2C
InChIInChI=1S/C20H28N4O4/c1-24-16-12-17(28-2)14(20(27)22-10-7-19(25)26)11-15(16)23-18(24)4-3-13-5-8-21-9-6-13/h11-13,21H,3-10H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyNMXRJSPOYOQGEI-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.72
Rot. Bonds8

About 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid

3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 67845712) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID67845712
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCOc1cc2c(cc1C(=O)NCCC(=O)O)nc(CCC1CCNCC1)n2C
InChIInChI=1S/C20H28N4O4/c1-24-16-12-17(28-2)14(20(27)22-10-7-19(25)26)11-15(16)23-18(24)4-3-13-5-8-21-9-6-13/h11-13,21H,3-10H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyNMXRJSPOYOQGEI-UHFFFAOYSA-N
XLogP1.72
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
KSP Inhibitor, 4g
CID 25164869
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
2-(4-Ethoxyanilino)-N,N-diethyl-1-isopentyl-1H-benzimidazole-5-carboxamide
CID 10224082
N,N-diisopentyl-2-(4-methoxyphenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432930
[1-(3-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307820
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530
5-Substituted 1-Phenylbenzimidazole 40
CID 5328530
KSP Inhibitor, 4d
CID 25164462
N-({2-[(5-Methoxy-1H-benzimidazol-2-yl)methyl]-1-methyl-1H-benzimidazol-6-yl}carbonyl)-3-phosphonoalanine
CID 500973
2-methoxy-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 751281
4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012674

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 67845712) is 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid is COc1cc2c(cc1C(=O)NCCC(=O)O)nc(CCC1CCNCC1)n2C.
What is the InChIKey of 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is NMXRJSPOYOQGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-24-16-12-17(28-2)14(20(27)22-10-7-19(25)26)11-15(16)23-18(24)4-3-13-5-8-21-9-6-13/h11-13,21H,3-10H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 388.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67845712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).