methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109198302

IUPACmethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3cccc(C)c3C)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-5-4-6-19(15(14)2)25-21(26)20-12-11-18(13-23-20)24-17-9-7-16(8-10-17)22(27)28-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyDRXIFLWOSRSSIL-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate

methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109198302) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109198302
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3cccc(C)c3C)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-5-4-6-19(15(14)2)25-21(26)20-12-11-18(13-23-20)24-17-9-7-16(8-10-17)22(27)28-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyDRXIFLWOSRSSIL-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 4-[[6-[(2-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199100
methyl 4-[[6-[(4-chloro-2-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199430
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198170
methyl 4-[[5-[(2-methylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109289688
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 4-[[6-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199182
methyl 4-[[6-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199478
5-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 109199329
5-(4-fluoroanilino)-N-(2-methylphenyl)pyridine-2-carboxamide
CID 109197166
N-(2,3-dimethylphenyl)-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109290118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate (CID 109198302) is methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(C(=O)Nc3cccc(C)c3C)nc2)cc1.
What is the InChIKey of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is DRXIFLWOSRSSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-5-4-6-19(15(14)2)25-21(26)20-12-11-18(13-23-20)24-17-9-7-16(8-10-17)22(27)28-3/h4-13,24H,1-3H3,(H,25,26).
What are the key properties of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-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 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109198302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).