N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

C25H21ClN2O2 — CID 141358191

IUPACN-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESC#Cc1ccc(-c2ccccc2C(=O)NC(C)C)c(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H21ClN2O2/c1-4-17-12-13-21(20-10-5-6-11-22(20)24(29)27-16(2)3)23(14-17)25(30)28-19-9-7-8-18(26)15-19/h1,5-16H,2-3H3,(H,27,29)(H,28,30)
InChIKeyTZOFXUVWZNNTIW-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.38
Rot. Bonds5

About N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (PubChem CID 141358191) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
PubChem CID141358191
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC NameN-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESC#Cc1ccc(-c2ccccc2C(=O)NC(C)C)c(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H21ClN2O2/c1-4-17-12-13-21(20-10-5-6-11-22(20)24(29)27-16(2)3)23(14-17)25(30)28-19-9-7-8-18(26)15-19/h1,5-16H,2-3H3,(H,27,29)(H,28,30)
InChIKeyTZOFXUVWZNNTIW-UHFFFAOYSA-N
XLogP5.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31812512
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
5-[(3-chlorobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 42751129
2-[2-[(3-chlorophenyl)carbamoyl]phenyl]acetate
CID 7009272
N-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (CID 141358191) is N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is C#Cc1ccc(-c2ccccc2C(=O)NC(C)C)c(C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The InChIKey is TZOFXUVWZNNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-4-17-12-13-21(20-10-5-6-11-22(20)24(29)27-16(2)3)23(14-17)25(30)28-19-9-7-8-18(26)15-19/h1,5-16H,2-3H3,(H,27,29)(H,28,30).
What are the key properties of N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-ethynyl-2-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 141358191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).