1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane

C29H34N2O — CID 10432627

IUPAC1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane
SMILESC(=C/c1ccccc1)\CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O/c1-4-12-26(13-5-1)14-10-19-30-20-11-21-31(23-22-30)24-25-32-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-10,12-18,29H,11,19-25H2/b14-10+
InChIKeyZKPGBGRZLGOWBB-GXDHUFHOSA-N
MW426.60 g/mol
LogP5.51
Rot. Bonds9

About 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane

1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane (PubChem CID 10432627) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane
PubChem CID10432627
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane
SMILESC(=C/c1ccccc1)\CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N2O/c1-4-12-26(13-5-1)14-10-19-30-20-11-21-31(23-22-30)24-25-32-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-10,12-18,29H,11,19-25H2/b14-10+
InChIKeyZKPGBGRZLGOWBB-GXDHUFHOSA-N
XLogP5.51
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane?
The IUPAC name of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane (CID 10432627) is 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane is C(=C/c1ccccc1)\CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane?
The InChIKey is ZKPGBGRZLGOWBB-GXDHUFHOSA-N. The full InChI is InChI=1S/C29H34N2O/c1-4-12-26(13-5-1)14-10-19-30-20-11-21-31(23-22-30)24-25-32-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-10,12-18,29H,11,19-25H2/b14-10+.
What are the key properties of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane?
1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane has a molecular weight of 426.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-2-enyl]-1,4-diazepane is sourced from PubChem (CID 10432627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).