N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide

C23H18ClNO — CID 68723730

IUPACN-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
SMILESO=C(NC(Cl)Cc1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClNO/c24-22(17-20-9-5-2-6-10-20)25-23(26)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,17H2,(H,25,26)
InChIKeyDVJFJXCFSRLXDO-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.62
Rot. Bonds4

About N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide

N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide (PubChem CID 68723730) has the molecular formula C23H18ClNO and a molecular weight of 359.86 g/mol. Its IUPAC name is N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
PubChem CID68723730
Molecular FormulaC23H18ClNO
Molecular Weight359.86 g/mol
Exact Mass359.11
IUPAC NameN-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
SMILESO=C(NC(Cl)Cc1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClNO/c24-22(17-20-9-5-2-6-10-20)25-23(26)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,17H2,(H,25,26)
InChIKeyDVJFJXCFSRLXDO-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide
CID 142923789
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
4-(2-phenylethynyl)benzoyl chloride
CID 11413793
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
CID 102467085
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
CID 102006238
(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
CID 7319741
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide (CID 68723730) is N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide is O=C(NC(Cl)Cc1ccccc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide?
The InChIKey is DVJFJXCFSRLXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO/c24-22(17-20-9-5-2-6-10-20)25-23(26)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,17H2,(H,25,26).
What are the key properties of N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide?
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide has a molecular weight of 359.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 68723730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).