N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide

C21H21NO — CID 155935142

IUPACN-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide
SMILESC=C[C@@H](C#CCNC(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21NO/c1-2-18(15-16-19-10-5-3-6-11-19)12-9-17-22-21(23)20-13-7-4-8-14-20/h2-8,10-11,13-14,18H,1,15-17H2,(H,22,23)/t18-/m0/s1
InChIKeyAENAFFNRTQMALF-SFHVURJKSA-N
MW303.40 g/mol
LogP3.85
Rot. Bonds6

About N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide

N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide (PubChem CID 155935142) has the molecular formula C21H21NO and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide.

Molecular Properties

Compound NameN-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide
PubChem CID155935142
Molecular FormulaC21H21NO
Molecular Weight303.40 g/mol
Exact Mass303.16
IUPAC NameN-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide
SMILESC=C[C@@H](C#CCNC(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21NO/c1-2-18(15-16-19-10-5-3-6-11-19)12-9-17-22-21(23)20-13-7-4-8-14-20/h2-8,10-11,13-14,18H,1,15-17H2,(H,22,23)/t18-/m0/s1
InChIKeyAENAFFNRTQMALF-SFHVURJKSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethyl)but-3-enenitrile
CID 172991765
[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
CID 135061212
N'-(4,4-dimethyl-1-phenylhex-5-en-3-yl)benzohydrazide
CID 101142591
S-(5-phenylpent-1-en-3-yl) ethanethioate
CID 15536305
N-hept-2-ynylbenzamide
CID 102291976
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
N-[(E)-3-methyl-5-phenylpent-2-enyl]benzamide
CID 177309069
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[(prop-2-enoylamino)methyl]benzamide
CID 46707282
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 57228537

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide?
The IUPAC name of N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide (CID 155935142) is N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide.
What is the SMILES notation for N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide?
The canonical SMILES for N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide is C=C[C@@H](C#CCNC(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide?
The InChIKey is AENAFFNRTQMALF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21NO/c1-2-18(15-16-19-10-5-3-6-11-19)12-9-17-22-21(23)20-13-7-4-8-14-20/h2-8,10-11,13-14,18H,1,15-17H2,(H,22,23)/t18-/m0/s1.
What are the key properties of N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide?
N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide has a molecular weight of 303.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide is sourced from PubChem (CID 155935142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).