2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H36N4O4 — CID 73355474

IUPAC2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H36N4O4/c1-3-6-29-34-30-22(2)19-25(31(37)33-13-14-35-15-17-40-18-16-35)20-28(30)36(29)21-23-9-11-24(12-10-23)26-7-4-5-8-27(26)32(38)39/h4-5,7-12,19-20H,3,6,13-18,21H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyKMSJMALTKMNVCA-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.77
Rot. Bonds10

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

2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73355474) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73355474
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H36N4O4/c1-3-6-29-34-30-22(2)19-25(31(37)33-13-14-35-15-17-40-18-16-35)20-28(30)36(29)21-23-9-11-24(12-10-23)26-7-4-5-8-27(26)32(38)39/h4-5,7-12,19-20H,3,6,13-18,21H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyKMSJMALTKMNVCA-UHFFFAOYSA-N
XLogP4.77
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73355474) is 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KMSJMALTKMNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-3-6-29-34-30-22(2)19-25(31(37)33-13-14-35-15-17-40-18-16-35)20-28(30)36(29)21-23-9-11-24(12-10-23)26-7-4-5-8-27(26)32(38)39/h4-5,7-12,19-20H,3,6,13-18,21H2,1-2H3,(H,33,37)(H,38,39).
What are the key properties of 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73355474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).