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

C20H26N2O — CID 3847657

IUPAC1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc(C)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H26N2O/c1-16-6-3-7-17(14-16)20(22-12-5-10-21-11-13-22)18-8-4-9-19(15-18)23-2/h3-4,6-9,14-15,20-21H,5,10-13H2,1-2H3
InChIKeyKCBUCEIDAGBORP-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.39
Rot. Bonds4

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

1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3847657) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID3847657
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc(C)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H26N2O/c1-16-6-3-7-17(14-16)20(22-12-5-10-21-11-13-22)18-8-4-9-19(15-18)23-2/h3-4,6-9,14-15,20-21H,5,10-13H2,1-2H3
InChIKeyKCBUCEIDAGBORP-UHFFFAOYSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
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-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4023564

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane (CID 3847657) is 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2cccc(C)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is KCBUCEIDAGBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16-6-3-7-17(14-16)20(22-12-5-10-21-11-13-22)18-8-4-9-19(15-18)23-2/h3-4,6-9,14-15,20-21H,5,10-13H2,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 310.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3847657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).