5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H20N2O3 — CID 62932844

IUPAC5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(13-6-4-12(10-17)5-7-13)18-14(19)8-16(2,3)9-15(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUWSZJVSJFDLOFL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.63
Rot. Bonds6

About 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62932844) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62932844
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(13-6-4-12(10-17)5-7-13)18-14(19)8-16(2,3)9-15(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUWSZJVSJFDLOFL-UHFFFAOYSA-N
XLogP2.63
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 62932844) is 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is CC(NC(=O)CC(C)(C)CC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UWSZJVSJFDLOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(13-6-4-12(10-17)5-7-13)18-14(19)8-16(2,3)9-15(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).