[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate

C21H24N2O4 — CID 108928061

IUPAC[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCCC(CC)C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C21H24N2O4/c1-4-15(5-2)20(25)22-18-11-6-7-12-19(18)23-21(26)16-9-8-10-17(13-16)27-14(3)24/h6-13,15H,4-5H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyVFPMOKHVAVQPMF-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.24
Rot. Bonds7

About [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate

[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928061) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID108928061
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCCC(CC)C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C21H24N2O4/c1-4-15(5-2)20(25)22-18-11-6-7-12-19(18)23-21(26)16-9-8-10-17(13-16)27-14(3)24/h6-13,15H,4-5H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyVFPMOKHVAVQPMF-UHFFFAOYSA-N
XLogP4.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928052
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate (CID 108928061) is [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate is CCC(CC)C(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is VFPMOKHVAVQPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-15(5-2)20(25)22-18-11-6-7-12-19(18)23-21(26)16-9-8-10-17(13-16)27-14(3)24/h6-13,15H,4-5H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate?
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 368.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).