methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109169805

IUPACmethyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3cccc(C)c3)ccn2)c1
InChIInChI=1S/C22H21N3O3/c1-15-5-3-6-16(11-15)14-24-21(26)17-9-10-23-20(13-17)25-19-8-4-7-18(12-19)22(27)28-2/h3-13H,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPSOIQCAFHKZEHK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.85
Rot. Bonds6

About methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate

methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 109169805) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID109169805
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3cccc(C)c3)ccn2)c1
InChIInChI=1S/C22H21N3O3/c1-15-5-3-6-16(11-15)14-24-21(26)17-9-10-23-20(13-17)25-19-8-4-7-18(12-19)22(27)28-2/h3-13H,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPSOIQCAFHKZEHK-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

2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169821
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109232319
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
2-[4-(dimethylamino)anilino]-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169807
N-[(3-methylphenyl)methyl]-2-(4-propan-2-yloxyanilino)pyridine-4-carboxamide
CID 109169793
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
2-hydrazinyl-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 62235984
methyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 171703679
methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109327758
N-(3-methoxypropyl)-2-(3-methylanilino)pyridine-4-carboxamide
CID 109167047
2-(2,4-difluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169816
6-(3-acetylanilino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109155929

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate (CID 109169805) is methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)NCc3cccc(C)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is PSOIQCAFHKZEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-5-3-6-16(11-15)14-24-21(26)17-9-10-23-20(13-17)25-19-8-4-7-18(12-19)22(27)28-2/h3-13H,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate?
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-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-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109169805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).