1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane

C21H28N2O — CID 3742611

IUPAC1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccccc1C(c1ccccc1C)N1CCCNCC1
InChIInChI=1S/C21H28N2O/c1-3-24-20-12-7-6-11-19(20)21(18-10-5-4-9-17(18)2)23-15-8-13-22-14-16-23/h4-7,9-12,21-22H,3,8,13-16H2,1-2H3
InChIKeyNOQRKWWBTRGNDL-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.78
Rot. Bonds5

About 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane

1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3742611) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID3742611
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccccc1C(c1ccccc1C)N1CCCNCC1
InChIInChI=1S/C21H28N2O/c1-3-24-20-12-7-6-11-19(20)21(18-10-5-4-9-17(18)2)23-15-8-13-22-14-16-23/h4-7,9-12,21-22H,3,8,13-16H2,1-2H3
InChIKeyNOQRKWWBTRGNDL-UHFFFAOYSA-N
XLogP3.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(2-bromophenyl)-(2-ethoxyphenyl)methyl]piperazine
CID 3742579
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
1-[(1S)-1-(2-ethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171275548
1-[(1S)-1-(2-ethoxyphenyl)-2,2-difluoroethyl]piperazine
CID 171288181
1-[(1R)-1-(2-ethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171288177
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane (CID 3742611) is 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane is CCOc1ccccc1C(c1ccccc1C)N1CCCNCC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is NOQRKWWBTRGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-24-20-12-7-6-11-19(20)21(18-10-5-4-9-17(18)2)23-15-8-13-22-14-16-23/h4-7,9-12,21-22H,3,8,13-16H2,1-2H3.
What are the key properties of 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 324.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3742611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).