1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane

C21H28N2O2 — CID 3719968

IUPAC1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H28N2O2/c1-16-6-4-7-17(14-16)21(23-12-5-10-22-11-13-23)18-8-9-19(24-2)20(15-18)25-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3
InChIKeyUSNZLHWRFUTRQH-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.40
Rot. Bonds5

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

1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3719968) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID3719968
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H28N2O2/c1-16-6-4-7-17(14-16)21(23-12-5-10-22-11-13-23)18-8-9-19(24-2)20(15-18)25-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3
InChIKeyUSNZLHWRFUTRQH-UHFFFAOYSA-N
XLogP3.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperazine
CID 3874213
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (CID 3719968) is 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2cccc(C)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is USNZLHWRFUTRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-6-4-7-17(14-16)21(23-12-5-10-22-11-13-23)18-8-9-19(24-2)20(15-18)25-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 340.47 g/mol, XLogP of 3.40, 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)-(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).