2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H33N3O3 — CID 73349424

IUPAC2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H33N3O3/c1-3-9-28-32-29-21(2)18-24(30(35)33-16-7-4-8-17-33)19-27(29)34(28)20-22-12-14-23(15-13-22)25-10-5-6-11-26(25)31(36)37/h5-6,10-15,18-19H,3-4,7-9,16-17,20H2,1-2H3,(H,36,37)
InChIKeyRDMYIZJSQUDLBW-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.34
Rot. Bonds7

About 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73349424) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73349424
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H33N3O3/c1-3-9-28-32-29-21(2)18-24(30(35)33-16-7-4-8-17-33)19-27(29)34(28)20-22-12-14-23(15-13-22)25-10-5-6-11-26(25)31(36)37/h5-6,10-15,18-19H,3-4,7-9,16-17,20H2,1-2H3,(H,36,37)
InChIKeyRDMYIZJSQUDLBW-UHFFFAOYSA-N
XLogP6.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73349424) is 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RDMYIZJSQUDLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-9-28-32-29-21(2)18-24(30(35)33-16-7-4-8-17-33)19-27(29)34(28)20-22-12-14-23(15-13-22)25-10-5-6-11-26(25)31(36)37/h5-6,10-15,18-19H,3-4,7-9,16-17,20H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73349424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).