[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

C24H22N2O4 — CID 108929113

IUPAC[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C24H22N2O4/c1-16-6-3-8-19(12-16)23(28)25-15-18-7-4-10-21(13-18)26-24(29)20-9-5-11-22(14-20)30-17(2)27/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyFCWQJRYWAWMOFT-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.10
Rot. Bonds6

About [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108929113) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108929113
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C24H22N2O4/c1-16-6-3-8-19(12-16)23(28)25-15-18-7-4-10-21(13-18)26-24(29)20-9-5-11-22(14-20)30-17(2)27/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyFCWQJRYWAWMOFT-UHFFFAOYSA-N
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.10
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-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[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-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929047
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108929113) is [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3cccc(C)c3)c2)c1.
What is the InChIKey of [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is FCWQJRYWAWMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16-6-3-8-19(12-16)23(28)25-15-18-7-4-10-21(13-18)26-24(29)20-9-5-11-22(14-20)30-17(2)27/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 402.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108929113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).