4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid

C17H22N2O4 — CID 119229392

IUPAC4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H22N2O4/c1-2-15(20)18-14-5-3-4-12(10-14)16(21)19-13-8-6-11(7-9-13)17(22)23/h3-5,10-11,13H,2,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyNAILSHDUNBCIGP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.41
Rot. Bonds5

About 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229392) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229392
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H22N2O4/c1-2-15(20)18-14-5-3-4-12(10-14)16(21)19-13-8-6-11(7-9-13)17(22)23/h3-5,10-11,13H,2,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyNAILSHDUNBCIGP-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-cyanoacetyl)amino]-N-cyclopropylbenzamide
CID 168520744
4-[[3-[(4-methylphenyl)methylamino]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 162638258
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(propanoylamino)benzamide
CID 94695229
3-(cyclopropanecarbonylamino)-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
CID 30127139
3-[[2-(tert-butylamino)acetyl]amino]-N-cyclopropylbenzamide
CID 17415806
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998
4-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229655
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
CID 42151008
3-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389328

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid (CID 119229392) is 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid is CCC(=O)Nc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NAILSHDUNBCIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-15(20)18-14-5-3-4-12(10-14)16(21)19-13-8-6-11(7-9-13)17(22)23/h3-5,10-11,13H,2,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).