3,4-bis(3-cyclohexylpropanoylamino)benzoate

C25H35N2O4- — CID 7309256

IUPAC3,4-bis(3-cyclohexylpropanoylamino)benzoate
SMILESO=C(CCC1CCCCC1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C25H36N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h13-14,17-19H,1-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1
InChIKeyCZSYNOZCOCIWTP-UHFFFAOYSA-M
MW427.57 g/mol
LogP4.65
Rot. Bonds9

About 3,4-bis(3-cyclohexylpropanoylamino)benzoate

3,4-bis(3-cyclohexylpropanoylamino)benzoate (PubChem CID 7309256) has the molecular formula C25H35N2O4- and a molecular weight of 427.57 g/mol. Its IUPAC name is 3,4-bis(3-cyclohexylpropanoylamino)benzoate.

Molecular Properties

Compound Name3,4-bis(3-cyclohexylpropanoylamino)benzoate
PubChem CID7309256
Molecular FormulaC25H35N2O4-
Molecular Weight427.57 g/mol
Exact Mass427.26
IUPAC Name3,4-bis(3-cyclohexylpropanoylamino)benzoate
SMILESO=C(CCC1CCCCC1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C25H36N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h13-14,17-19H,1-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1
InChIKeyCZSYNOZCOCIWTP-UHFFFAOYSA-M
XLogP4.65
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamido-5-methylphenyl)-3-cyclohexylpropanamide
CID 131913766
3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
N-(2-acetamidophenyl)-3-cyclopentylpropanamide
CID 976246
N-[2-[(2-cyanoacetyl)amino]phenyl]-3-cyclohexylpropanamide
CID 108922941
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
3-cyclohexyl-N-[5-(3-cyclohexylpropanoylamino)naphthalen-1-yl]propanamide
CID 27126992
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
3-cyclopentyl-N-(2-hydroxy-4-methylphenyl)propanamide
CID 7979725
3-cyclopentyl-N-(2-fluorophenyl)propanamide
CID 917347
N-(4-acetylphenyl)-3-cyclopentylpropanamide
CID 835633

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-cyclohexylpropanoylamino)benzoate?
The IUPAC name of 3,4-bis(3-cyclohexylpropanoylamino)benzoate (CID 7309256) is 3,4-bis(3-cyclohexylpropanoylamino)benzoate.
What is the SMILES notation for 3,4-bis(3-cyclohexylpropanoylamino)benzoate?
The canonical SMILES for 3,4-bis(3-cyclohexylpropanoylamino)benzoate is O=C(CCC1CCCCC1)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC1CCCCC1.
What is the InChIKey of 3,4-bis(3-cyclohexylpropanoylamino)benzoate?
The InChIKey is CZSYNOZCOCIWTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h13-14,17-19H,1-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1.
What are the key properties of 3,4-bis(3-cyclohexylpropanoylamino)benzoate?
3,4-bis(3-cyclohexylpropanoylamino)benzoate has a molecular weight of 427.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-cyclohexylpropanoylamino)benzoate is sourced from PubChem (CID 7309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).