1-(2-benzhydryloxyethyl)-1,4-diazepane

C20H26N2O — CID 2735441

IUPAC1-(2-benzhydryloxyethyl)-1,4-diazepane
SMILESc1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22/h1-6,8-11,20-21H,7,12-17H2
InChIKeyZCMCGIXZJYXQDQ-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.09
Rot. Bonds6

About 1-(2-benzhydryloxyethyl)-1,4-diazepane

1-(2-benzhydryloxyethyl)-1,4-diazepane (PubChem CID 2735441) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-1,4-diazepane
PubChem CID2735441
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-(2-benzhydryloxyethyl)-1,4-diazepane
SMILESc1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22/h1-6,8-11,20-21H,7,12-17H2
InChIKeyZCMCGIXZJYXQDQ-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-benzhydryloxyethyl)-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-benzhydryloxyethyl)-1,4-diazepane?
The IUPAC name of 1-(2-benzhydryloxyethyl)-1,4-diazepane (CID 2735441) is 1-(2-benzhydryloxyethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-1,4-diazepane is c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-1,4-diazepane?
The InChIKey is ZCMCGIXZJYXQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22/h1-6,8-11,20-21H,7,12-17H2.
What are the key properties of 1-(2-benzhydryloxyethyl)-1,4-diazepane?
1-(2-benzhydryloxyethyl)-1,4-diazepane has a molecular weight of 310.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-1,4-diazepane is sourced from PubChem (CID 2735441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).