[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate

C21H18N2O3 — CID 60594547

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C21H18N2O3/c1-15-3-5-16(6-4-15)20(24)23(2)18-7-9-19(10-8-18)26-21(25)17-11-13-22-14-12-17/h3-14H,1-2H3
InChIKeyUROGQQJGAAISTE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.89
Rot. Bonds4

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate (PubChem CID 60594547) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
PubChem CID60594547
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C21H18N2O3/c1-15-3-5-16(6-4-15)20(24)23(2)18-7-9-19(10-8-18)26-21(25)17-11-13-22-14-12-17/h3-14H,1-2H3
InChIKeyUROGQQJGAAISTE-UHFFFAOYSA-N
XLogP3.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-yl 4-methylbenzoate
CID 12624128
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634
[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
CID 1303935
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 33186848
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 55383566
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate (CID 60594547) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccncc3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate?
The InChIKey is UROGQQJGAAISTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-15-3-5-16(6-4-15)20(24)23(2)18-7-9-19(10-8-18)26-21(25)17-11-13-22-14-12-17/h3-14H,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 60594547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).