5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

C16H21ClN2O4 — CID 51088112

IUPAC5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-18-15(23)11-6-5-10(17)7-12(11)19-13(20)8-16(2,3)9-14(21)22/h5-7H,4,8-9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyOOPZFSIJGFXACB-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.92
Rot. Bonds7

About 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 51088112) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID51088112
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-18-15(23)11-6-5-10(17)7-12(11)19-13(20)8-16(2,3)9-14(21)22/h5-7H,4,8-9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyOOPZFSIJGFXACB-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-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133655
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60708253
4-chloro-N-ethyl-2-[4-(methylamino)butanoylamino]benzamide
CID 119714153
4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 60531372
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
methyl 2-[5-chloro-2-(ethylcarbamoyl)anilino]acetate
CID 47064206
5-[(5-chloro-2-ethoxy-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 118332400
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
2-(4-aminobutanoylamino)-4-chloro-N-propylbenzamide;hydrochloride
CID 119283149
4-chloro-N-ethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]benzamide;hydrochloride
CID 119936426

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 51088112) is 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is CCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OOPZFSIJGFXACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-18-15(23)11-6-5-10(17)7-12(11)19-13(20)8-16(2,3)9-14(21)22/h5-7H,4,8-9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic 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 5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 51088112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).