4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid

C18H24N2O4 — CID 120549642

IUPAC4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
SMILESCNC(=O)C1CCC(NC(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H24N2O4/c1-19-17(22)13-7-9-15(10-8-13)20-16(21)11-4-12-2-5-14(6-3-12)18(23)24/h2-3,5-6,13,15H,4,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyVODHRNVRBOCSCM-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.74
Rot. Bonds6

About 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid

4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120549642) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
PubChem CID120549642
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
SMILESCNC(=O)C1CCC(NC(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H24N2O4/c1-19-17(22)13-7-9-15(10-8-13)20-16(21)11-4-12-2-5-14(6-3-12)18(23)24/h2-3,5-6,13,15H,4,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyVODHRNVRBOCSCM-UHFFFAOYSA-N
XLogP1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
CID 119180032
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106321351
4-[2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid
CID 119168864
4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120524617
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
CID 119179640
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
CID 79394418
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid (CID 120549642) is 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid is CNC(=O)C1CCC(NC(=O)CCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is VODHRNVRBOCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-19-17(22)13-7-9-15(10-8-13)20-16(21)11-4-12-2-5-14(6-3-12)18(23)24/h2-3,5-6,13,15H,4,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120549642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).