1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane

C21H28N2O3 — CID 5130117

IUPAC1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2c(OC)cccc2OC)N2CCCNCC2)cc1
InChIInChI=1S/C21H28N2O3/c1-24-17-10-8-16(9-11-17)21(23-14-5-12-22-13-15-23)20-18(25-2)6-4-7-19(20)26-3/h4,6-11,21-22H,5,12-15H2,1-3H3
InChIKeyHHLCWIZSLXKDNH-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.10
Rot. Bonds6

About 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane

1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 5130117) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID5130117
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2c(OC)cccc2OC)N2CCCNCC2)cc1
InChIInChI=1S/C21H28N2O3/c1-24-17-10-8-16(9-11-17)21(23-14-5-12-22-13-15-23)20-18(25-2)6-4-7-19(20)26-3/h4,6-11,21-22H,5,12-15H2,1-3H3
InChIKeyHHLCWIZSLXKDNH-UHFFFAOYSA-N
XLogP3.10
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4585079
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 3987731
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane (CID 5130117) is 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2c(OC)cccc2OC)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HHLCWIZSLXKDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-24-17-10-8-16(9-11-17)21(23-14-5-12-22-13-15-23)20-18(25-2)6-4-7-19(20)26-3/h4,6-11,21-22H,5,12-15H2,1-3H3.
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 356.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 5130117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).