1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane

C21H28N2O — CID 3798790

IUPAC1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCNCC2)cc1
InChIInChI=1S/C21H28N2O/c1-16-13-17(2)15-19(14-16)21(23-11-4-9-22-10-12-23)18-5-7-20(24-3)8-6-18/h5-8,13-15,21-22H,4,9-12H2,1-3H3
InChIKeyLMUGZWYQARFLFH-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.70
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane

1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3798790) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3798790
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCNCC2)cc1
InChIInChI=1S/C21H28N2O/c1-16-13-17(2)15-19(14-16)21(23-11-4-9-22-10-12-23)18-5-7-20(24-3)8-6-18/h5-8,13-15,21-22H,4,9-12H2,1-3H3
InChIKeyLMUGZWYQARFLFH-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4585079
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 3987731
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 4043380

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane (CID 3798790) is 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2cc(C)cc(C)c2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is LMUGZWYQARFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-13-17(2)15-19(14-16)21(23-11-4-9-22-10-12-23)18-5-7-20(24-3)8-6-18/h5-8,13-15,21-22H,4,9-12H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 324.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3798790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).