N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide

C20H21NO — CID 32690633

IUPACN-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESCCC[C@@H](C)NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO/c1-3-7-16(2)21-20(22)19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-16H,3,7H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyACXTVTIPEZXEHG-MRXNPFEDSA-N
MW291.39 g/mol
LogP4.00
Rot. Bonds4

About N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 32690633) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID32690633
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC NameN-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESCCC[C@@H](C)NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO/c1-3-7-16(2)21-20(22)19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-16H,3,7H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyACXTVTIPEZXEHG-MRXNPFEDSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-pentan-2-yl]benzamide
CID 1296697
4-(2-methylpropanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 977275
4-(2-methylpropanoylamino)-N-[(2S)-pentan-2-yl]benzamide
CID 977274
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide (CID 32690633) is N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide is CCC[C@@H](C)NC(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is ACXTVTIPEZXEHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO/c1-3-7-16(2)21-20(22)19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-16H,3,7H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 291.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 32690633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).