methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate

C22H21N3O3 — CID 109219979

IUPACmethyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cc(C)cc(C)c3)ccn2)c1
InChIInChI=1S/C22H21N3O3/c1-14-9-15(2)11-19(10-14)24-18-7-8-23-20(13-18)21(26)25-17-6-4-5-16(12-17)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyKLWDTKXSIXJKME-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate

methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109219979) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109219979
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cc(C)cc(C)c3)ccn2)c1
InChIInChI=1S/C22H21N3O3/c1-14-9-15(2)11-19(10-14)24-18-7-8-23-20(13-18)21(26)25-17-6-4-5-16(12-17)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyKLWDTKXSIXJKME-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

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Related Compounds

methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109201433
methyl 3-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
methyl 3-[[4-[(3-methylphenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109210371
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
4-(3,5-dimethylanilino)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109219210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate (CID 109219979) is methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(Nc3cc(C)cc(C)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is KLWDTKXSIXJKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-9-15(2)11-19(10-14)24-18-7-8-23-20(13-18)21(26)25-17-6-4-5-16(12-17)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]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-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109219979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).