N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide

C22H18N2O — CID 99718357

IUPACN-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide
SMILESC#Cc1cccc(N(C)C(=O)c2cccc(-c3ccccn3)c2C)c1
InChIInChI=1S/C22H18N2O/c1-4-17-9-7-10-18(15-17)24(3)22(25)20-12-8-11-19(16(20)2)21-13-5-6-14-23-21/h1,5-15H,2-3H3
InChIKeyMYLYPZXTTDRKGA-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.31
Rot. Bonds3

About N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide

N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide (PubChem CID 99718357) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide
PubChem CID99718357
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC NameN-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide
SMILESC#Cc1cccc(N(C)C(=O)c2cccc(-c3ccccn3)c2C)c1
InChIInChI=1S/C22H18N2O/c1-4-17-9-7-10-18(15-17)24(3)22(25)20-12-8-11-19(16(20)2)21-13-5-6-14-23-21/h1,5-15H,2-3H3
InChIKeyMYLYPZXTTDRKGA-UHFFFAOYSA-N
XLogP4.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide?
The IUPAC name of N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide (CID 99718357) is N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide is C#Cc1cccc(N(C)C(=O)c2cccc(-c3ccccn3)c2C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide?
The InChIKey is MYLYPZXTTDRKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-4-17-9-7-10-18(15-17)24(3)22(25)20-12-8-11-19(16(20)2)21-13-5-6-14-23-21/h1,5-15H,2-3H3.
What are the key properties of N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide?
N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide has a molecular weight of 326.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-N,2-dimethyl-3-pyridin-2-ylbenzamide is sourced from PubChem (CID 99718357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).