4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid

C24H26N4O4 — CID 146627023

IUPAC4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
SMILESCCN(C(=O)N1CCC(C(=O)c2ccc3ncn(C)c3c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N4O4/c1-3-28(19-7-4-17(5-8-19)23(30)31)24(32)27-12-10-16(11-13-27)22(29)18-6-9-20-21(14-18)26(2)15-25-20/h4-9,14-16H,3,10-13H2,1-2H3,(H,30,31)
InChIKeyRGDWKTYYFMMDGT-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.81
Rot. Bonds5

About 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid

4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 146627023) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
PubChem CID146627023
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
SMILESCCN(C(=O)N1CCC(C(=O)c2ccc3ncn(C)c3c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N4O4/c1-3-28(19-7-4-17(5-8-19)23(30)31)24(32)27-12-10-16(11-13-27)22(29)18-6-9-20-21(14-18)26(2)15-25-20/h4-9,14-16H,3,10-13H2,1-2H3,(H,30,31)
InChIKeyRGDWKTYYFMMDGT-UHFFFAOYSA-N
XLogP3.81
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid (CID 146627023) is 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid is CCN(C(=O)N1CCC(C(=O)c2ccc3ncn(C)c3c2)CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is RGDWKTYYFMMDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-28(19-7-4-17(5-8-19)23(30)31)24(32)27-12-10-16(11-13-27)22(29)18-6-9-20-21(14-18)26(2)15-25-20/h4-9,14-16H,3,10-13H2,1-2H3,(H,30,31).
What are the key properties of 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid?
4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146627023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).