1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane

C16H26N2O — CID 64870128

IUPAC1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCCOCCN1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C16H26N2O/c1-3-19-13-12-18-11-7-10-17-16(2,14-18)15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3
InChIKeyAHGOAVSHLGBFJX-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane

1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 64870128) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane
PubChem CID64870128
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCCOCCN1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C16H26N2O/c1-3-19-13-12-18-11-7-10-17-16(2,14-18)15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3
InChIKeyAHGOAVSHLGBFJX-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethyl)-3-methyl-3-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane (CID 64870128) is 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane is CCOCCN1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is AHGOAVSHLGBFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-19-13-12-18-11-7-10-17-16(2,14-18)15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane?
1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64870128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).