4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid

C16H23N3O2 — CID 82311942

IUPAC4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
SMILESCc1cc2nc(CN(C)C)n(CCCC(=O)O)c2cc1C
InChIInChI=1S/C16H23N3O2/c1-11-8-13-14(9-12(11)2)19(7-5-6-16(20)21)15(17-13)10-18(3)4/h8-9H,5-7,10H2,1-4H3,(H,20,21)
InChIKeyYQQYHOWSPGMABF-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.58
Rot. Bonds6

About 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid

4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid (PubChem CID 82311942) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
PubChem CID82311942
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
SMILESCc1cc2nc(CN(C)C)n(CCCC(=O)O)c2cc1C
InChIInChI=1S/C16H23N3O2/c1-11-8-13-14(9-12(11)2)19(7-5-6-16(20)21)15(17-13)10-18(3)4/h8-9H,5-7,10H2,1-4H3,(H,20,21)
InChIKeyYQQYHOWSPGMABF-UHFFFAOYSA-N
XLogP2.58
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 55159468
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82359658
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439
4-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)butanoic acid
CID 82150037
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
sodium 4-(2,5,6-trimethylbenzimidazol-1-yl)butanoate
CID 165382501
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
4-(2-amino-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82359205
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid (CID 82311942) is 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid is Cc1cc2nc(CN(C)C)n(CCCC(=O)O)c2cc1C.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The InChIKey is YQQYHOWSPGMABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-8-13-14(9-12(11)2)19(7-5-6-16(20)21)15(17-13)10-18(3)4/h8-9H,5-7,10H2,1-4H3,(H,20,21).
What are the key properties of 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 82311942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).