[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate

C21H17N3O4 — CID 108927700

IUPAC[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C21H17N3O4/c1-14(25)28-18-6-4-5-15(13-18)20(26)23-16-8-10-17(11-9-16)24-21(27)19-7-2-3-12-22-19/h2-13H,1H3,(H,23,26)(H,24,27)
InChIKeyCSMZKAZNLHKQAU-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.51
Rot. Bonds5

About [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate

[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927700) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID108927700
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C21H17N3O4/c1-14(25)28-18-6-4-5-15(13-18)20(26)23-16-8-10-17(11-9-16)24-21(27)19-7-2-3-12-22-19/h2-13H,1H3,(H,23,26)(H,24,27)
InChIKeyCSMZKAZNLHKQAU-UHFFFAOYSA-N
XLogP3.51
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
N-(4-benzoylphenyl)pyridine-2-carboxamide
CID 157248993
[3-[[4-[[2-(2-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927714
N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 821516
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
(4-benzamidophenyl) acetate
CID 34734144
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate (CID 108927700) is [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)c1.
What is the InChIKey of [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is CSMZKAZNLHKQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-14(25)28-18-6-4-5-15(13-18)20(26)23-16-8-10-17(11-9-16)24-21(27)19-7-2-3-12-22-19/h2-13H,1H3,(H,23,26)(H,24,27).
What are the key properties of [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 375.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).