4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid

C26H33ClN2O3 — CID 12919563

IUPAC4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESCCCCN(c1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H33ClN2O3/c1-2-3-17-29(22-7-5-4-6-8-22)24-14-13-21(27)18-23(24)25(30)28-16-15-19-9-11-20(12-10-19)26(31)32/h9-14,18,22H,2-8,15-17H2,1H3,(H,28,30)(H,31,32)
InChIKeyLLMLTNFGURKUHZ-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.95
Rot. Bonds10

About 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid

4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid (PubChem CID 12919563) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid
PubChem CID12919563
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESCCCCN(c1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H33ClN2O3/c1-2-3-17-29(22-7-5-4-6-8-22)24-14-13-21(27)18-23(24)25(30)28-16-15-19-9-11-20(12-10-19)26(31)32/h9-14,18,22H,2-8,15-17H2,1H3,(H,28,30)(H,31,32)
InChIKeyLLMLTNFGURKUHZ-UHFFFAOYSA-N
XLogP5.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[5-chloro-2-(dimethylamino)benzoyl]amino]ethyl]benzoic acid
CID 10569641
4-[2-[[5-chloro-2-(ethylamino)benzoyl]amino]ethyl]benzoic acid
CID 70530914
4-[2-[[5-chloro-2-(methylamino)benzoyl]amino]ethyl]benzoic acid
CID 70534274
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 13078637
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 9081924
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
1-N-[2-(4-chlorophenyl)ethyl]-4-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044439
4-[4-[2-[(5-chloro-2-propan-2-yloxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 58148767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid (CID 12919563) is 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid is CCCCN(c1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The InChIKey is LLMLTNFGURKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-2-3-17-29(22-7-5-4-6-8-22)24-14-13-21(27)18-23(24)25(30)28-16-15-19-9-11-20(12-10-19)26(31)32/h9-14,18,22H,2-8,15-17H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid has a molecular weight of 457.01 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 12919563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).