3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane

C16H26N2O — CID 102908437

IUPAC3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane
SMILESCCC1CN(c2ccccc2CCOC)CCCN1
InChIInChI=1S/C16H26N2O/c1-3-15-13-18(11-6-10-17-15)16-8-5-4-7-14(16)9-12-19-2/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3
InChIKeySLFVTRKRXFNBHQ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.45
Rot. Bonds5

About 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane

3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane (PubChem CID 102908437) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane
PubChem CID102908437
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane
SMILESCCC1CN(c2ccccc2CCOC)CCCN1
InChIInChI=1S/C16H26N2O/c1-3-15-13-18(11-6-10-17-15)16-8-5-4-7-14(16)9-12-19-2/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3
InChIKeySLFVTRKRXFNBHQ-UHFFFAOYSA-N
XLogP2.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
1-[2-(methoxymethyl)phenyl]-3-propylpiperazine
CID 64925936
2-[2-(2-methoxyethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 102908462
3-cyclopropyl-1-[2-(2-methoxyethyl)phenyl]-3-methylpiperazine
CID 102908457
3-ethyl-1-(2-fluorophenyl)piperazine
CID 64924612
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 58996610
1-(2-benzylphenyl)-3-methyl-1,4-diazepane
CID 64945059
3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
CID 64944694
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
CID 114256615

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane (CID 102908437) is 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane is CCC1CN(c2ccccc2CCOC)CCCN1.
What is the InChIKey of 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane?
The InChIKey is SLFVTRKRXFNBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-15-13-18(11-6-10-17-15)16-8-5-4-7-14(16)9-12-19-2/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3.
What are the key properties of 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane?
3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 102908437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).