2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C22H18N2O3 — CID 31404262

IUPAC2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(OC)c1
InChIInChI=1S/C22H18N2O3/c1-26-19-11-12-20(21(15-19)27-2)22(25)24-18-8-5-6-16(14-18)9-10-17-7-3-4-13-23-17/h3-8,11-15H,1-2H3,(H,24,25)
InChIKeyPAAQZLPAYUJBID-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.75
Rot. Bonds4

About 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 31404262) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID31404262
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(OC)c1
InChIInChI=1S/C22H18N2O3/c1-26-19-11-12-20(21(15-19)27-2)22(25)24-18-8-5-6-16(14-18)9-10-17-7-3-4-13-23-17/h3-8,11-15H,1-2H3,(H,24,25)
InChIKeyPAAQZLPAYUJBID-UHFFFAOYSA-N
XLogP3.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)sulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 78889053
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 25360467
2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
CID 43066858
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
3-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 7375040
2-(4-propanoylphenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 18283760
2,4-dimethoxy-N-(3-propoxyphenyl)benzamide
CID 34372962
4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
CID 55718668
N-(4-ethoxyphenyl)-2,4-dimethoxybenzamide
CID 669318
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 31404262) is 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is PAAQZLPAYUJBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-26-19-11-12-20(21(15-19)27-2)22(25)24-18-8-5-6-16(14-18)9-10-17-7-3-4-13-23-17/h3-8,11-15H,1-2H3,(H,24,25).
What are the key properties of 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 358.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 31404262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).