(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide

C16H22N2O — CID 100971597

IUPAC(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
SMILESCC(C)(C)[C@@H](C#N)C(=O)NCCCc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)14(12-17)15(19)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyNQTLVOZBUNWPRM-AWEZNQCLSA-N
MW258.36 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide

(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide (PubChem CID 100971597) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
PubChem CID100971597
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
SMILESCC(C)(C)[C@@H](C#N)C(=O)NCCCc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)14(12-17)15(19)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyNQTLVOZBUNWPRM-AWEZNQCLSA-N
XLogP2.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-cyano-3,3-dimethyl-N-[(2S)-4-phenylbutan-2-yl]butanamide
CID 100971600
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide?
The IUPAC name of (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide (CID 100971597) is (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide?
The canonical SMILES for (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide is CC(C)(C)[C@@H](C#N)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide?
The InChIKey is NQTLVOZBUNWPRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)14(12-17)15(19)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide?
(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide has a molecular weight of 258.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 100971597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).