2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide

C16H22N2O — CID 115188642

IUPAC2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
SMILESCCc1ccc(CCNC(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C16H22N2O/c1-4-13-5-7-14(8-6-13)9-10-18-16(19)15(11-17)12(2)3/h5-8,12,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyKGRNBDKNBQVZIB-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.70
Rot. Bonds6

About 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide

2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide (PubChem CID 115188642) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
PubChem CID115188642
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
SMILESCCc1ccc(CCNC(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C16H22N2O/c1-4-13-5-7-14(8-6-13)9-10-18-16(19)15(11-17)12(2)3/h5-8,12,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyKGRNBDKNBQVZIB-UHFFFAOYSA-N
XLogP2.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-ethylphenyl)ethyl]-2-hydroxypropanamide
CID 115140882
(2S)-2-amino-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 94689619
2-(aminomethyl)-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115187566
N-[2-(4-ethylphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119760944
N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
CID 115188383
3-cyano-N-[2-(4-ethylphenyl)ethyl]propanamide
CID 94685245
N-[2-(4-chlorophenyl)ethyl]-2-cyano-3-[(1R)-2,2-dichloro-1-methylcyclopropyl]butanamide
CID 22082561
N-[2-(4-ethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158289
2-cyano-3-methyl-N-[4-(2-methylpropyl)phenyl]butanamide
CID 115188500
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
2-cyano-N-(4-hydroxybutyl)-3-methylbutanamide
CID 106842207
2-amino-N-[2-(4-ethylphenyl)ethyl]acetamide
CID 94681068

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide (CID 115188642) is 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide is CCc1ccc(CCNC(=O)C(C#N)C(C)C)cc1.
What is the InChIKey of 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide?
The InChIKey is KGRNBDKNBQVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-13-5-7-14(8-6-13)9-10-18-16(19)15(11-17)12(2)3/h5-8,12,15H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide?
2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide has a molecular weight of 258.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 115188642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).