[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

C22H24N2O4 — CID 108543535

IUPAC[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H24N2O4/c1-16-6-3-7-18(14-16)21(26)23-10-5-11-24(13-12-23)22(27)19-8-4-9-20(15-19)28-17(2)25/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyXMCBPVHUOJGSKU-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.91
Rot. Bonds3

About [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543535) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543535
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H24N2O4/c1-16-6-3-7-18(14-16)21(26)23-10-5-11-24(13-12-23)22(27)19-8-4-9-20(15-19)28-17(2)25/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyXMCBPVHUOJGSKU-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900
[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926879
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543535) is [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1.
What is the InChIKey of [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is XMCBPVHUOJGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16-6-3-7-18(14-16)21(26)23-10-5-11-24(13-12-23)22(27)19-8-4-9-20(15-19)28-17(2)25/h3-4,6-9,14-15H,5,10-13H2,1-2H3.
What are the key properties of [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 380.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).