4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid

C30H34N4O3 — CID 54049517

IUPAC4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
SMILESCCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C30H34N4O3/c1-2-3-13-28-33-26-17-15-22(32-30(37)31-21-9-5-4-6-10-21)18-27(26)34(28)19-20-14-16-25(29(35)36)24-12-8-7-11-23(20)24/h7-8,11-12,14-18,21H,2-6,9-10,13,19H2,1H3,(H,35,36)(H2,31,32,37)
InChIKeyLRXHFJKTVIYHPL-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.73
Rot. Bonds8

About 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid

4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid (PubChem CID 54049517) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
PubChem CID54049517
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
SMILESCCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C30H34N4O3/c1-2-3-13-28-33-26-17-15-22(32-30(37)31-21-9-5-4-6-10-21)18-27(26)34(28)19-20-14-16-25(29(35)36)24-12-8-7-11-23(20)24/h7-8,11-12,14-18,21H,2-6,9-10,13,19H2,1H3,(H,35,36)(H2,31,32,37)
InChIKeyLRXHFJKTVIYHPL-UHFFFAOYSA-N
XLogP6.73
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
N-[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]acetamide
CID 22620334
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid (CID 54049517) is 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid is CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid?
The InChIKey is LRXHFJKTVIYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-2-3-13-28-33-26-17-15-22(32-30(37)31-21-9-5-4-6-10-21)18-27(26)34(28)19-20-14-16-25(29(35)36)24-12-8-7-11-23(20)24/h7-8,11-12,14-18,21H,2-6,9-10,13,19H2,1H3,(H,35,36)(H2,31,32,37).
What are the key properties of 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid?
4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid has a molecular weight of 498.63 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 54049517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).