1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one

C16H20N2O3 — CID 76931953

IUPAC1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
SMILESCCOc1ccccc1C=CC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C16H20N2O3/c1-2-21-14-6-4-3-5-13(14)7-8-16(20)18-11-9-15(19)17-10-12-18/h3-8H,2,9-12H2,1H3,(H,17,19)
InChIKeyIPSYLPXXBFPCIK-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.45
Rot. Bonds4

About 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one

1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one (PubChem CID 76931953) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
PubChem CID76931953
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
SMILESCCOc1ccccc1C=CC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C16H20N2O3/c1-2-21-14-6-4-3-5-13(14)7-8-16(20)18-11-9-15(19)17-10-12-18/h3-8H,2,9-12H2,1H3,(H,17,19)
InChIKeyIPSYLPXXBFPCIK-UHFFFAOYSA-N
XLogP1.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
CID 55026077
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
CID 63004581
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one (CID 76931953) is 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one is CCOc1ccccc1C=CC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one?
The InChIKey is IPSYLPXXBFPCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-14-6-4-3-5-13(14)7-8-16(20)18-11-9-15(19)17-10-12-18/h3-8H,2,9-12H2,1H3,(H,17,19).
What are the key properties of 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one?
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one has a molecular weight of 288.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 76931953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).