1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane

C16H26N2O — CID 95468566

IUPAC1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
SMILESCCOc1ccccc1CCCN1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-2-19-16-9-4-3-7-15(16)8-5-12-18-13-6-10-17-11-14-18/h3-4,7,9,17H,2,5-6,8,10-14H2,1H3
InChIKeyUDLQMMDIQNUHQT-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.31
Rot. Bonds6

About 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane

1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane (PubChem CID 95468566) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
PubChem CID95468566
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
SMILESCCOc1ccccc1CCCN1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-2-19-16-9-4-3-7-15(16)8-5-12-18-13-6-10-17-11-14-18/h3-4,7,9,17H,2,5-6,8,10-14H2,1H3
InChIKeyUDLQMMDIQNUHQT-UHFFFAOYSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1-[2-(2-ethoxyphenyl)ethyl]piperidine
CID 21117435
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
1-[3-(4-ethoxy-3-propylphenyl)propyl]piperazine
CID 170863848
1-[4-(5-chloro-2-ethoxyphenyl)butyl]piperazine
CID 83933258
1-methyl-4-[3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propyl]piperazine
CID 170863761
1-[3-(5-fluoro-2-propoxyphenyl)propyl]piperazine
CID 83944159
1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730
2-(3-piperazin-1-ylpropyl)aniline
CID 82161391
1-[3-(4-ethoxy-2-methylphenyl)propyl]piperazine
CID 83936615
1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane (CID 95468566) is 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane is CCOc1ccccc1CCCN1CCCNCC1.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane?
The InChIKey is UDLQMMDIQNUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-2-19-16-9-4-3-7-15(16)8-5-12-18-13-6-10-17-11-14-18/h3-4,7,9,17H,2,5-6,8,10-14H2,1H3.
What are the key properties of 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane?
1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 95468566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).