[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate

C20H22N2O4 — CID 108929186

IUPAC[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)19(24)22-17-8-4-6-15(10-17)12-21-20(25)16-7-5-9-18(11-16)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyWEFJKBMIVFZNKU-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.14
Rot. Bonds6

About [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108929186) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108929186
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)19(24)22-17-8-4-6-15(10-17)12-21-20(25)16-7-5-9-18(11-16)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyWEFJKBMIVFZNKU-UHFFFAOYSA-N
XLogP3.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.14
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-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929319
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929034
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929042
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929044
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate (CID 108929186) is [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1.
What is the InChIKey of [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is WEFJKBMIVFZNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)19(24)22-17-8-4-6-15(10-17)12-21-20(25)16-7-5-9-18(11-16)26-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 354.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).