1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane

C21H28N2O — CID 3346383

IUPAC1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc(C)ccc2C)N2CCCNCC2)c1
InChIInChI=1S/C21H28N2O/c1-16-8-9-17(2)20(14-16)21(23-12-5-10-22-11-13-23)18-6-4-7-19(15-18)24-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3
InChIKeyZAIANUCEAULBOD-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.70
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane

1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3346383) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3346383
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc(C)ccc2C)N2CCCNCC2)c1
InChIInChI=1S/C21H28N2O/c1-16-8-9-17(2)20(14-16)21(23-12-5-10-22-11-13-23)18-6-4-7-19(15-18)24-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3
InChIKeyZAIANUCEAULBOD-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-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4023564
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 4669112
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane (CID 3346383) is 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2cc(C)ccc2C)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZAIANUCEAULBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-8-9-17(2)20(14-16)21(23-12-5-10-22-11-13-23)18-6-4-7-19(15-18)24-3/h4,6-9,14-15,21-22H,5,10-13H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane?
1-[(2,5-dimethylphenyl)-(3-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-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3346383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).