3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane

C16H26N2O — CID 64945493

IUPAC3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2cccc(OC)c2)CCCN1
InChIInChI=1S/C16H26N2O/c1-4-16(5-2)13-18(11-7-10-17-16)14-8-6-9-15(12-14)19-3/h6,8-9,12,17H,4-5,7,10-11,13H2,1-3H3
InChIKeyFCKHOPQHANUWGS-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.05
Rot. Bonds4

About 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane

3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane (PubChem CID 64945493) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
PubChem CID64945493
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
SMILESCCC1(CC)CN(c2cccc(OC)c2)CCCN1
InChIInChI=1S/C16H26N2O/c1-4-16(5-2)13-18(11-7-10-17-16)14-8-6-9-15(12-14)19-3/h6,8-9,12,17H,4-5,7,10-11,13H2,1-3H3
InChIKeyFCKHOPQHANUWGS-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-1-(3-methoxyphenyl)piperazine
CID 64926809
3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943529
3,3-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,4-diazepane
CID 107854123
3,3-diethyl-1-(3-fluorophenyl)piperazine
CID 64920188
3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane
CID 64942747
1-(3-methoxyphenyl)azepane
CID 57276431
3,3-diethyl-1-(4-methoxy-2-methylphenyl)piperazine
CID 64952388
3,3-diethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926715
1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64949965
3-(fluoromethyl)-1-(3-methoxyphenyl)piperidin-3-amine
CID 115042632
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
CID 64945348

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane (CID 64945493) is 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane is CCC1(CC)CN(c2cccc(OC)c2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane?
The InChIKey is FCKHOPQHANUWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-16(5-2)13-18(11-7-10-17-16)14-8-6-9-15(12-14)19-3/h6,8-9,12,17H,4-5,7,10-11,13H2,1-3H3.
What are the key properties of 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane?
3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64945493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).