2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C28H29N3O3 — CID 25110812

IUPAC2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)CC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H29N3O3/c1-3-5-10-26-30-24-17-21(29-27(32)4-2)15-16-25(24)31(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28(33)34/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyRARXNRLSBSQQOG-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.14
Rot. Bonds9

About 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 25110812) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID25110812
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)CC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H29N3O3/c1-3-5-10-26-30-24-17-21(29-27(32)4-2)15-16-25(24)31(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28(33)34/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyRARXNRLSBSQQOG-UHFFFAOYSA-N
XLogP6.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 25110812) is 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(NC(=O)CC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RARXNRLSBSQQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-5-10-26-30-24-17-21(29-27(32)4-2)15-16-25(24)31(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28(33)34/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(propanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 25110812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).