4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

C16H21ClN2O4 — CID 119133655

IUPAC4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-7-18-14(21)11-6-5-10(17)8-12(11)19-13(20)9-16(2,3)15(22)23/h5-6,8H,4,7,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyRRCOBLJTGAOTCN-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.92
Rot. Bonds7

About 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133655) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133655
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-7-18-14(21)11-6-5-10(17)8-12(11)19-13(20)9-16(2,3)15(22)23/h5-6,8H,4,7,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyRRCOBLJTGAOTCN-UHFFFAOYSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 51088112
2-(4-aminobutanoylamino)-4-chloro-N-propylbenzamide;hydrochloride
CID 119283149
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
4-chloro-2-[4-(methylamino)butanoylamino]-N-propylbenzamide;hydrochloride
CID 119712093
4-chloro-2-[[2-(2-methoxyethylamino)acetyl]amino]-N-propylbenzamide
CID 119712122
4-chloro-N-propyl-2-[(2-pyrimidin-5-ylacetyl)amino]benzamide
CID 139006181
4-chloro-2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 55917656
4-chloro-2-[[2-(cyclopropylmethylamino)acetyl]amino]-N-propylbenzamide
CID 119712108
4-chloro-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-propylbenzamide
CID 55896752
4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 60531372
4-chloro-2-(cyclopentanecarbonylamino)-N-propylbenzamide
CID 87026899
4-chloro-2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52704581

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133655) is 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is CCCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is RRCOBLJTGAOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-7-18-14(21)11-6-5-10(17)8-12(11)19-13(20)9-16(2,3)15(22)23/h5-6,8H,4,7,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 340.81 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).