3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid

C14H18N2O4 — CID 115596261

IUPAC3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
SMILESCC(C)NC(=O)CCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-12(17)6-7-15-13(18)10-4-3-5-11(8-10)14(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyWYGYQYFEWFUDKT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.03
Rot. Bonds6

About 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid

3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid (PubChem CID 115596261) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
PubChem CID115596261
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
SMILESCC(C)NC(=O)CCNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-12(17)6-7-15-13(18)10-4-3-5-11(8-10)14(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyWYGYQYFEWFUDKT-UHFFFAOYSA-N
XLogP1.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic 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

N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
CID 107034658
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191435
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-phenoxybenzamide
CID 60552825
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 113228858
3-chloro-4-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 103734931
N-[3-(benzhydrylamino)-3-oxopropyl]-3-methylbenzamide
CID 2442272
3-[(3-acetylphenyl)carbamoylamino]-N-propan-2-ylpropanamide
CID 115581776
2-iodo-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 47221536
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115246
N-[3-oxo-3-(propan-2-ylamino)propyl]-4-propan-2-ylsulfonylbenzamide
CID 51089057
2-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 47165784

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid (CID 115596261) is 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid is CC(C)NC(=O)CCNC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid?
The InChIKey is WYGYQYFEWFUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)16-12(17)6-7-15-13(18)10-4-3-5-11(8-10)14(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid?
3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 115596261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).