1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane

C20H26N2O2 — CID 3614398

IUPAC1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C20H26N2O2/c1-23-18-10-9-17(15-19(18)24-2)20(16-7-4-3-5-8-16)22-13-6-11-21-12-14-22/h3-5,7-10,15,20-21H,6,11-14H2,1-2H3
InChIKeyJHOCOBGXFZDTNX-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.09
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane

1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane (PubChem CID 3614398) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
PubChem CID3614398
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C20H26N2O2/c1-23-18-10-9-17(15-19(18)24-2)20(16-7-4-3-5-8-16)22-13-6-11-21-12-14-22/h3-5,7-10,15,20-21H,6,11-14H2,1-2H3
InChIKeyJHOCOBGXFZDTNX-UHFFFAOYSA-N
XLogP3.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperazine
CID 3874213
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane (CID 3614398) is 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane is COc1ccc(C(c2ccccc2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane?
The InChIKey is JHOCOBGXFZDTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-23-18-10-9-17(15-19(18)24-2)20(16-7-4-3-5-8-16)22-13-6-11-21-12-14-22/h3-5,7-10,15,20-21H,6,11-14H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane?
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane has a molecular weight of 326.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane is sourced from PubChem (CID 3614398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).