3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

C22H20ClN3O2 — CID 109055218

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2/c1-14-10-15(2)20(19(23)11-14)26-22(28)18-5-3-4-17(12-18)21(27)25-13-16-6-8-24-9-7-16/h3-12H,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCEZREUIUCKNAPL-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.53
Rot. Bonds5

About 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 109055218) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID109055218
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2/c1-14-10-15(2)20(19(23)11-14)26-22(28)18-5-3-4-17(12-18)21(27)25-13-16-6-8-24-9-7-16/h3-12H,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCEZREUIUCKNAPL-UHFFFAOYSA-N
XLogP4.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259314
3-N-(2-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055210
3-N-(2-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055185
N-(2-chloro-4,6-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109158060
3-N-(4-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055212
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053445
1-N-(2-chloro-4,6-dimethylphenyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137253
1-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)benzene-1,3-dicarboxamide
CID 109055004
5-(2-chloro-4,6-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
CID 109283574
3-N-(pyridin-3-ylmethyl)-5-N-(2,4,6-trimethylphenyl)pyridine-3,5-dicarboxamide
CID 109106036
4-N-[(4-methylphenyl)methyl]-2-N-(2,4,6-trimethylphenyl)pyridine-2,4-dicarboxamide
CID 109085890
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(2-methylpropyl)pyridine-3,5-dicarboxamide
CID 109102216

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (CID 109055218) is 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is Cc1cc(C)c(NC(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is CEZREUIUCKNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-14-10-15(2)20(19(23)11-14)26-22(28)18-5-3-4-17(12-18)21(27)25-13-16-6-8-24-9-7-16/h3-12H,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 393.87 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109055218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).