methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109242927

IUPACmethyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)Nc3ccc(C)c(C)c3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-14-7-8-19(9-15(14)2)25-21(26)17-11-20(13-23-12-17)24-18-6-4-5-16(10-18)22(27)28-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyMTAACMUUCRVLGT-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate

methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109242927) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109242927
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)Nc3ccc(C)c(C)c3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-14-7-8-19(9-15(14)2)25-21(26)17-11-20(13-23-12-17)24-18-6-4-5-16(10-18)22(27)28-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyMTAACMUUCRVLGT-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-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
5-(3,4-dimethylanilino)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 109242892
methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109244328
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245941
N-(3,4-dimethylphenyl)-5-(4-methylanilino)pyridine-3-carboxamide
CID 109242104
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
N-(3-acetamidophenyl)-5-(3-chloro-4-methylanilino)pyridine-3-carboxamide
CID 109244893
N-(3-chloro-4-fluorophenyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109242960
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
5-(3-acetylanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109245209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate (CID 109242927) is methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2cncc(C(=O)Nc3ccc(C)c(C)c3)c2)c1.
What is the InChIKey of methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is MTAACMUUCRVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-7-8-19(9-15(14)2)25-21(26)17-11-20(13-23-12-17)24-18-6-4-5-16(10-18)22(27)28-3/h4-13,24H,1-3H3,(H,25,26).
What are the key properties of methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
methyl 3-[[5-[(3,4-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 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109242927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).