7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane

C14H22N2O — CID 82290812

IUPAC7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane
SMILESCCOc1cccc(C2CCNCCN2C)c1
InChIInChI=1S/C14H22N2O/c1-3-17-13-6-4-5-12(11-13)14-7-8-15-9-10-16(14)2/h4-6,11,14-15H,3,7-10H2,1-2H3
InChIKeyYPHLLVVGEDGOKD-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.05
Rot. Bonds3

About 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane

7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane (PubChem CID 82290812) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane
PubChem CID82290812
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane
SMILESCCOc1cccc(C2CCNCCN2C)c1
InChIInChI=1S/C14H22N2O/c1-3-17-13-6-4-5-12(11-13)14-7-8-15-9-10-16(14)2/h4-6,11,14-15H,3,7-10H2,1-2H3
InChIKeyYPHLLVVGEDGOKD-UHFFFAOYSA-N
XLogP2.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxyphenyl)pyrrolidine
CID 62064360
3-(3-ethoxyphenyl)pyrrolidine;hydrochloride
CID 169498382
1-(3-ethoxyphenyl)piperazine
CID 14519634
7-(4-methoxyphenyl)-1-methyl-1,4-diazepane
CID 82286366
3-(3-ethoxyphenyl)-2,2-dimethylpyrrolidine
CID 62354565
[5-(3-ethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117341070
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385
2-(3-ethoxyphenyl)-3-ethylpyrrolidine
CID 64689256
1-[(S)-cyclopentyl-(3-ethoxyphenyl)methyl]piperazine
CID 171277901
1-[(R)-cyclopentyl-(3-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171290527
(3-ethoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568424
4-[(3-ethoxyphenyl)-fluoromethyl]piperidine
CID 112563653

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane?
The IUPAC name of 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane (CID 82290812) is 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane is CCOc1cccc(C2CCNCCN2C)c1.
What is the InChIKey of 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane?
The InChIKey is YPHLLVVGEDGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-17-13-6-4-5-12(11-13)14-7-8-15-9-10-16(14)2/h4-6,11,14-15H,3,7-10H2,1-2H3.
What are the key properties of 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane?
7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane has a molecular weight of 234.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82290812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).