(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide

C22H26N2O — CID 95985585

IUPAC(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCC#CCN(C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-21(20-14-8-5-9-15-20)22(25)23-16-10-11-17-24(2)18-19-12-6-4-7-13-19/h4-9,12-15,21H,3,16-18H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyLIHSLFSHRUUICJ-NRFANRHFSA-N
MW334.46 g/mol
LogP3.43
Rot. Bonds7

About (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide

(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide (PubChem CID 95985585) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
PubChem CID95985585
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCC#CCN(C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-21(20-14-8-5-9-15-20)22(25)23-16-10-11-17-24(2)18-19-12-6-4-7-13-19/h4-9,12-15,21H,3,16-18H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyLIHSLFSHRUUICJ-NRFANRHFSA-N
XLogP3.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide 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

(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
CID 71960612
N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
CID 71792872
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
CID 71792878
N-benzyl-N-methyl-2-(2-phenylbutanoylamino)benzamide
CID 17311793
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
CID 71792908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide (CID 95985585) is (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide is CC[C@H](C(=O)NCC#CCN(C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide?
The InChIKey is LIHSLFSHRUUICJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-21(20-14-8-5-9-15-20)22(25)23-16-10-11-17-24(2)18-19-12-6-4-7-13-19/h4-9,12-15,21H,3,16-18H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide?
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide has a molecular weight of 334.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide is sourced from PubChem (CID 95985585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).