4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

C16H23N3O4 — CID 118753442

IUPAC4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O4/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyLEBKPDFCFZCKOL-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.77
Rot. Bonds9

About 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 118753442) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID118753442
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O4/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyLEBKPDFCFZCKOL-UHFFFAOYSA-N
XLogP0.77
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (CID 118753442) is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21.
What is the InChIKey of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is LEBKPDFCFZCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23).
What are the key properties of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 118753442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).