1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane

C31H32N2O — CID 3556339

IUPAC1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESc1ccc(COc2ccccc2C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C31H32N2O/c1-3-10-25(11-4-1)24-34-30-15-8-7-14-29(30)31(33-22-9-20-32-21-23-33)28-18-16-27(17-19-28)26-12-5-2-6-13-26/h1-8,10-19,31-32H,9,20-24H2
InChIKeyIHMQHJFPUDXYIM-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.32
Rot. Bonds7

About 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane

1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (PubChem CID 3556339) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
PubChem CID3556339
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESc1ccc(COc2ccccc2C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C31H32N2O/c1-3-10-25(11-4-1)24-34-30-15-8-7-14-29(30)31(33-22-9-20-32-21-23-33)28-18-16-27(17-19-28)26-12-5-2-6-13-26/h1-8,10-19,31-32H,9,20-24H2
InChIKeyIHMQHJFPUDXYIM-UHFFFAOYSA-N
XLogP6.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3558640
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3736042
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3625591
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 4594062
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3835706
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (CID 3556339) is 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is c1ccc(COc2ccccc2C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The InChIKey is IHMQHJFPUDXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O/c1-3-10-25(11-4-1)24-34-30-15-8-7-14-29(30)31(33-22-9-20-32-21-23-33)28-18-16-27(17-19-28)26-12-5-2-6-13-26/h1-8,10-19,31-32H,9,20-24H2.
What are the key properties of 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane has a molecular weight of 448.61 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3556339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).