2-benzyl-1-(2-phenylethyl)-1,4-diazepane

C20H26N2 — CID 82251349

IUPAC2-benzyl-1-(2-phenylethyl)-1,4-diazepane
SMILESc1ccc(CCN2CCCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2/c1-3-8-18(9-4-1)12-15-22-14-7-13-21-17-20(22)16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2
InChIKeyCKKDZYVJNVLLHC-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.14
Rot. Bonds5

About 2-benzyl-1-(2-phenylethyl)-1,4-diazepane

2-benzyl-1-(2-phenylethyl)-1,4-diazepane (PubChem CID 82251349) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-benzyl-1-(2-phenylethyl)-1,4-diazepane.

Molecular Properties

Compound Name2-benzyl-1-(2-phenylethyl)-1,4-diazepane
PubChem CID82251349
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name2-benzyl-1-(2-phenylethyl)-1,4-diazepane
SMILESc1ccc(CCN2CCCNCC2Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2/c1-3-8-18(9-4-1)12-15-22-14-7-13-21-17-20(22)16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2
InChIKeyCKKDZYVJNVLLHC-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-phenylethyl)-1,4-diazepane?
The IUPAC name of 2-benzyl-1-(2-phenylethyl)-1,4-diazepane (CID 82251349) is 2-benzyl-1-(2-phenylethyl)-1,4-diazepane.
What is the SMILES notation for 2-benzyl-1-(2-phenylethyl)-1,4-diazepane?
The canonical SMILES for 2-benzyl-1-(2-phenylethyl)-1,4-diazepane is c1ccc(CCN2CCCNCC2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(2-phenylethyl)-1,4-diazepane?
The InChIKey is CKKDZYVJNVLLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-3-8-18(9-4-1)12-15-22-14-7-13-21-17-20(22)16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2.
What are the key properties of 2-benzyl-1-(2-phenylethyl)-1,4-diazepane?
2-benzyl-1-(2-phenylethyl)-1,4-diazepane has a molecular weight of 294.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-phenylethyl)-1,4-diazepane is sourced from PubChem (CID 82251349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).