3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane

C18H30N2O — CID 107854123

IUPAC3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane
SMILESCCC1(CC)CN(CCc2cccc(OC)c2)CCCN1
InChIInChI=1S/C18H30N2O/c1-4-18(5-2)15-20(12-7-11-19-18)13-10-16-8-6-9-17(14-16)21-3/h6,8-9,14,19H,4-5,7,10-13,15H2,1-3H3
InChIKeyVEGWOFJPDKTTMD-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.09
Rot. Bonds6

About 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane

3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane (PubChem CID 107854123) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane
PubChem CID107854123
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane
SMILESCCC1(CC)CN(CCc2cccc(OC)c2)CCCN1
InChIInChI=1S/C18H30N2O/c1-4-18(5-2)15-20(12-7-11-19-18)13-10-16-8-6-9-17(14-16)21-3/h6,8-9,14,19H,4-5,7,10-13,15H2,1-3H3
InChIKeyVEGWOFJPDKTTMD-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
CID 64945493
3,3-diethyl-1-(3-methoxyphenyl)piperazine
CID 64926809
3,3-diethyl-1-[2-(4-fluorophenyl)ethyl]piperazine
CID 64926173
1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane
CID 106043811
1-[2-(3-methoxyphenyl)ethyl]-3-propylpiperazine
CID 107854185
1-[2-(3-methoxyphenyl)ethyl]piperidin-4-ol
CID 82083424
1-[2-(3-methoxyphenyl)ethyl]-N-propylpiperidin-4-amine
CID 107852949
3-ethyl-1-[2-(4-methoxyphenyl)ethyl]-3-methylpiperazine
CID 64923987
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
3,3-dimethyl-1-(2-pyridin-3-ylethyl)-1,4-diazepane
CID 64943019
3,3-diethyl-1-(3-methylbutyl)-1,4-diazepane
CID 64871531

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane (CID 107854123) is 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane is CCC1(CC)CN(CCc2cccc(OC)c2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane?
The InChIKey is VEGWOFJPDKTTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-18(5-2)15-20(12-7-11-19-18)13-10-16-8-6-9-17(14-16)21-3/h6,8-9,14,19H,4-5,7,10-13,15H2,1-3H3.
What are the key properties of 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane?
3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 107854123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).