1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane

C21H27BrN2O2 — CID 3824077

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccccc2C)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H27BrN2O2/c1-15-7-4-5-8-16(15)21(24-11-6-9-23-10-12-24)17-13-19(25-2)20(26-3)14-18(17)22/h4-5,7-8,13-14,21,23H,6,9-12H2,1-3H3
InChIKeyZEDMUXPLACVIJK-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.16
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane

1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3824077) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID3824077
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccccc2C)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H27BrN2O2/c1-15-7-4-5-8-16(15)21(24-11-6-9-23-10-12-24)17-13-19(25-2)20(26-3)14-18(17)22/h4-5,7-8,13-14,21,23H,6,9-12H2,1-3H3
InChIKeyZEDMUXPLACVIJK-UHFFFAOYSA-N
XLogP4.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(4-bromo-2,5-dimethoxyphenyl)-(2-chlorophenyl)methyl]piperazine
CID 4738644
1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane (CID 3824077) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane is COc1cc(Br)c(C(c2ccccc2C)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is ZEDMUXPLACVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-15-7-4-5-8-16(15)21(24-11-6-9-23-10-12-24)17-13-19(25-2)20(26-3)14-18(17)22/h4-5,7-8,13-14,21,23H,6,9-12H2,1-3H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane?
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 419.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3824077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).