methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate

C23H21N3O4 — CID 42364826

IUPACmethyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(C)c2)cc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C23H21N3O4/c1-15-4-3-5-18(10-15)21(27)25-14-16-11-19(23(29)30-2)13-20(12-16)26-22(28)17-6-8-24-9-7-17/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZXQBXBCDFJXHJQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate

methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate (PubChem CID 42364826) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate
PubChem CID42364826
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(C)c2)cc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C23H21N3O4/c1-15-4-3-5-18(10-15)21(27)25-14-16-11-19(23(29)30-2)13-20(12-16)26-22(28)17-6-8-24-9-7-17/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZXQBXBCDFJXHJQ-UHFFFAOYSA-N
XLogP3.36
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate?
The IUPAC name of methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate (CID 42364826) is methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate?
The canonical SMILES for methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate is COC(=O)c1cc(CNC(=O)c2cccc(C)c2)cc(NC(=O)c2ccncc2)c1.
What is the InChIKey of methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate?
The InChIKey is ZXQBXBCDFJXHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-4-3-5-18(10-15)21(27)25-14-16-11-19(23(29)30-2)13-20(12-16)26-22(28)17-6-8-24-9-7-17/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate?
methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate has a molecular weight of 403.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-methylbenzoyl)amino]methyl]-5-(pyridine-4-carbonylamino)benzoate is sourced from PubChem (CID 42364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).