[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

C22H24N2O5 — CID 108543540

IUPAC[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O5/c1-17(25)29-20-10-5-7-18(15-20)22(27)24-12-6-11-23(13-14-24)21(26)16-28-19-8-3-2-4-9-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyBSYKXJBETAPDKO-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.37
Rot. Bonds5

About [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543540) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543540
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O5/c1-17(25)29-20-10-5-7-18(15-20)22(27)24-12-6-11-23(13-14-24)21(26)16-28-19-8-3-2-4-9-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyBSYKXJBETAPDKO-UHFFFAOYSA-N
XLogP2.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543540) is [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is BSYKXJBETAPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-17(25)29-20-10-5-7-18(15-20)22(27)24-12-6-11-23(13-14-24)21(26)16-28-19-8-3-2-4-9-19/h2-5,7-10,15H,6,11-14,16H2,1H3.
What are the key properties of [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 396.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).