2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C30H32N4O3 — CID 19964858

IUPAC2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H32N4O3/c1-3-8-27-32-28-20(2)17-23(31-30(37)33-15-6-7-16-33)18-26(28)34(27)19-21-11-13-22(14-12-21)24-9-4-5-10-25(24)29(35)36/h4-5,9-14,17-18H,3,6-8,15-16,19H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyAFHVDJVIDIQJCR-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.34
Rot. Bonds7

About 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19964858) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19964858
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H32N4O3/c1-3-8-27-32-28-20(2)17-23(31-30(37)33-15-6-7-16-33)18-26(28)34(27)19-21-11-13-22(14-12-21)24-9-4-5-10-25(24)29(35)36/h4-5,9-14,17-18H,3,6-8,15-16,19H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyAFHVDJVIDIQJCR-UHFFFAOYSA-N
XLogP6.34
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964728
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57281596
2-[4-[[4-methyl-6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 58153861
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54171740
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19964858) is 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AFHVDJVIDIQJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-3-8-27-32-28-20(2)17-23(31-30(37)33-15-6-7-16-33)18-26(28)34(27)19-21-11-13-22(14-12-21)24-9-4-5-10-25(24)29(35)36/h4-5,9-14,17-18H,3,6-8,15-16,19H2,1-2H3,(H,31,37)(H,35,36).
What are the key properties of 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 496.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19964858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).