[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate

C19H20N2O4 — CID 1255910

IUPAC[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C19H20N2O4/c1-3-6-18(23)20-16-7-4-5-8-17(16)21-19(24)14-9-11-15(12-10-14)25-13(2)22/h4-5,7-12H,3,6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCWKCUMKCBVTDSG-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.60
Rot. Bonds6

About [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate

[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 1255910) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID1255910
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C19H20N2O4/c1-3-6-18(23)20-16-7-4-5-8-17(16)21-19(24)14-9-11-15(12-10-14)25-13(2)22/h4-5,7-12H,3,6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCWKCUMKCBVTDSG-UHFFFAOYSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate (CID 1255910) is [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate is CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is CWKCUMKCBVTDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-6-18(23)20-16-7-4-5-8-17(16)21-19(24)14-9-11-15(12-10-14)25-13(2)22/h4-5,7-12H,3,6H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate?
[4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 340.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(butanoylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 1255910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).