methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109232319

IUPACmethyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-15-5-3-6-16(9-15)12-24-21(26)18-11-20(14-23-13-18)25-19-8-4-7-17(10-19)22(27)28-2/h3-11,13-14,25H,12H2,1-2H3,(H,24,26)
InChIKeyMTZXUFCONOABIX-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.85
Rot. Bonds6

About methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate

methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109232319) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109232319
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-15-5-3-6-16(9-15)12-24-21(26)18-11-20(14-23-13-18)25-19-8-4-7-17(10-19)22(27)28-2/h3-11,13-14,25H,12H2,1-2H3,(H,24,26)
InChIKeyMTZXUFCONOABIX-UHFFFAOYSA-N
XLogP3.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232288
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109169805
5-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109235533
5-(benzylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231789
methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109327758
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
N-[(3-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232216
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109105232
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
N-[(3-methylphenyl)methyl]-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109232282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate (CID 109232319) is methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)c1.
What is the InChIKey of methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is MTZXUFCONOABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-5-3-6-16(9-15)12-24-21(26)18-11-20(14-23-13-18)25-19-8-4-7-17(10-19)22(27)28-2/h3-11,13-14,25H,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109232319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).