methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109162753

IUPACmethyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cn2)c1
InChIInChI=1S/C22H21N3O3/c1-14-6-4-7-15(2)20(14)25-21(26)17-10-11-19(23-13-17)24-18-9-5-8-16(12-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyXMCJNDMZPOLPBC-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate

methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 109162753) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID109162753
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cn2)c1
InChIInChI=1S/C22H21N3O3/c1-14-6-4-7-15(2)20(14)25-21(26)17-10-11-19(23-13-17)24-18-9-5-8-16(12-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyXMCJNDMZPOLPBC-UHFFFAOYSA-N
XLogP4.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate with MolForge

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Related Compounds

6-(3-acetamidoanilino)-N-(2,6-dimethylphenyl)pyridine-3-carboxamide
CID 109162750
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269
N-(2-ethyl-6-methylphenyl)-6-(3-methoxyanilino)pyridine-3-carboxamide
CID 109162989
methyl 3-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-3-carbonyl]amino]benzoate
CID 109164633
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109152090
methyl 4-[[6-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162644
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
methyl 2-[[6-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109164458
methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113020698
methyl 3-[[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156580
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate (CID 109162753) is methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is XMCJNDMZPOLPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-6-4-7-15(2)20(14)25-21(26)17-10-11-19(23-13-17)24-18-9-5-8-16(12-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109162753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).