4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one

C23H28N2O3 — CID 42440062

IUPAC4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCOc1ccccc1CN1CCC(=O)N(CCOc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-17-28-22-11-7-6-8-20(22)19-24-13-12-23(26)25(15-14-24)16-18-27-21-9-4-3-5-10-21/h2-11H,1,12-19H2
InChIKeyGXHIZVUZOFVOIR-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.36
Rot. Bonds9

About 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one

4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42440062) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID42440062
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCOc1ccccc1CN1CCC(=O)N(CCOc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-17-28-22-11-7-6-8-20(22)19-24-13-12-23(26)25(15-14-24)16-18-27-21-9-4-3-5-10-21/h2-11H,1,12-19H2
InChIKeyGXHIZVUZOFVOIR-UHFFFAOYSA-N
XLogP3.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one (CID 42440062) is 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one is C=CCOc1ccccc1CN1CCC(=O)N(CCOc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GXHIZVUZOFVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-17-28-22-11-7-6-8-20(22)19-24-13-12-23(26)25(15-14-24)16-18-27-21-9-4-3-5-10-21/h2-11H,1,12-19H2.
What are the key properties of 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one?
4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 380.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42440062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).