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

C15H21N3O2 — CID 82359658

IUPAC4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
SMILESCCNc1nc2cc(C)c(C)cc2n1CCCC(=O)O
InChIInChI=1S/C15H21N3O2/c1-4-16-15-17-12-8-10(2)11(3)9-13(12)18(15)7-5-6-14(19)20/h8-9H,4-7H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyUTJTXBUIGMTQRW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.95
Rot. Bonds6

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

4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid (PubChem CID 82359658) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
PubChem CID82359658
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid
SMILESCCNc1nc2cc(C)c(C)cc2n1CCCC(=O)O
InChIInChI=1S/C15H21N3O2/c1-4-16-15-17-12-8-10(2)11(3)9-13(12)18(15)7-5-6-14(19)20/h8-9H,4-7H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyUTJTXBUIGMTQRW-UHFFFAOYSA-N
XLogP2.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid (CID 82359658) is 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid is CCNc1nc2cc(C)c(C)cc2n1CCCC(=O)O.
What is the InChIKey of 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
The InChIKey is UTJTXBUIGMTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-16-15-17-12-8-10(2)11(3)9-13(12)18(15)7-5-6-14(19)20/h8-9H,4-7H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid?
4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 82359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).