1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane

C16H24N2O — CID 95466896

IUPAC1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane
SMILESCCOc1cccc(/C=C/CN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O/c1-2-19-16-8-3-6-15(14-16)7-4-11-18-12-5-9-17-10-13-18/h3-4,6-8,14,17H,2,5,9-13H2,1H3/b7-4+
InChIKeyDMSVWNSSOPVVPU-QPJJXVBHSA-N
MW260.38 g/mol
LogP2.39
Rot. Bonds5

About 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane

1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane (PubChem CID 95466896) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane
PubChem CID95466896
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane
SMILESCCOc1cccc(/C=C/CN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O/c1-2-19-16-8-3-6-15(14-16)7-4-11-18-12-5-9-17-10-13-18/h3-4,6-8,14,17H,2,5,9-13H2,1H3/b7-4+
InChIKeyDMSVWNSSOPVVPU-QPJJXVBHSA-N
XLogP2.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]piperazine
CID 95457646
1-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepane
CID 91941402
1-(4-bromo-3-methoxyphenyl)-4-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]piperazine
CID 10224672
1-[(Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 117269353
2-(1,4-diazepan-1-yl)-N-(3-ethoxyphenyl)acetamide
CID 62838844
2-(3-ethoxyphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977748
(E)-3-(3-ethoxyphenyl)prop-2-en-1-ol
CID 11073969
(3-ethoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2970382
1-(3-ethoxyphenyl)piperazine
CID 14519634
1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465
1-[(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enyl]piperazine
CID 82304677
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane?
The IUPAC name of 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane (CID 95466896) is 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane is CCOc1cccc(/C=C/CN2CCCNCC2)c1.
What is the InChIKey of 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane?
The InChIKey is DMSVWNSSOPVVPU-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-19-16-8-3-6-15(14-16)7-4-11-18-12-5-9-17-10-13-18/h3-4,6-8,14,17H,2,5,9-13H2,1H3/b7-4+.
What are the key properties of 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane?
1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane is sourced from PubChem (CID 95466896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).