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

C16H26N2O2 — CID 65181009

IUPAC1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
SMILESCCOCCCOc1ccccc1N1CCCNCC1
InChIInChI=1S/C16H26N2O2/c1-2-19-13-6-14-20-16-8-4-3-7-15(16)18-11-5-9-17-10-12-18/h3-4,7-8,17H,2,5-6,9-14H2,1H3
InChIKeyYYDRHLBURLAKCQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.29
Rot. Bonds7

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

1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane (PubChem CID 65181009) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
PubChem CID65181009
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane
SMILESCCOCCCOc1ccccc1N1CCCNCC1
InChIInChI=1S/C16H26N2O2/c1-2-19-13-6-14-20-16-8-4-3-7-15(16)18-11-5-9-17-10-12-18/h3-4,7-8,17H,2,5-6,9-14H2,1H3
InChIKeyYYDRHLBURLAKCQ-UHFFFAOYSA-N
XLogP2.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-octoxyphenyl)piperazine
CID 63461603
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,4-diazepane
CID 115943307
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
CID 55037049
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
2-(2-piperazin-1-ylphenoxy)ethanol;hydrobromide
CID 117067034
4-(2-piperazin-1-ylphenoxy)butanenitrile
CID 114284674
1-(2-ethoxyphenyl)-4-methyl-1,5-diazocane
CID 54973542
1-[2-[(1-methylpyrazol-3-yl)methoxy]phenyl]-1,4-diazepane
CID 82869614
1-[2-(3-methylbut-2-enoxy)phenyl]piperazine
CID 114284672
1-(2-cycloheptyloxyphenyl)-1,4-diazepane
CID 82925695
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]piperazine
CID 103137197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane (CID 65181009) is 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane is CCOCCCOc1ccccc1N1CCCNCC1.
What is the InChIKey of 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane?
The InChIKey is YYDRHLBURLAKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-2-19-13-6-14-20-16-8-4-3-7-15(16)18-11-5-9-17-10-12-18/h3-4,7-8,17H,2,5-6,9-14H2,1H3.
What are the key properties of 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane?
1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane has a molecular weight of 278.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxypropoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 65181009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).