5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H22ClNO3 — CID 62933020

IUPAC5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-4-13(11-5-7-12(17)8-6-11)18-14(19)9-16(2,3)10-15(20)21/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRUYAYQOGXIFFNV-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.80
Rot. Bonds7

About 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62933020) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62933020
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-4-13(11-5-7-12(17)8-6-11)18-14(19)9-16(2,3)10-15(20)21/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRUYAYQOGXIFFNV-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[1-(4-chlorophenyl)propyl]-3-methylbutanamide
CID 64685809
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
2-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
(3S)-3-amino-N-[(1S)-1-(4-chlorophenyl)propyl]-3-phenylpropanamide
CID 124684118
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[1-(4-chlorophenyl)propyl]acetamide
CID 86919184
5-[1-(4-methoxyphenyl)pentylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 119114121
N-[2-[[(1S)-1-(4-chlorophenyl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 41490453
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
N-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-2-phenylacetamide
CID 17450177

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 62933020) is 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid is CCC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is RUYAYQOGXIFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-4-13(11-5-7-12(17)8-6-11)18-14(19)9-16(2,3)10-15(20)21/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62933020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).