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

C20H25BrN2O2 — CID 4264818

IUPAC1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1
InChIInChI=1S/C20H25BrN2O2/c1-24-17-8-9-19(25-2)18(14-17)20(15-4-6-16(21)7-5-15)23-12-3-10-22-11-13-23/h4-9,14,20,22H,3,10-13H2,1-2H3
InChIKeyWBAIDEQKOFJNEP-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.85
Rot. Bonds5

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

1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4264818) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4264818
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1
InChIInChI=1S/C20H25BrN2O2/c1-24-17-8-9-19(25-2)18(14-17)20(15-4-6-16(21)7-5-15)23-12-3-10-22-11-13-23/h4-9,14,20,22H,3,10-13H2,1-2H3
InChIKeyWBAIDEQKOFJNEP-UHFFFAOYSA-N
XLogP3.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(4-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3758150
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(5-bromo-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3428738
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(5-bromo-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperazine
CID 3809899
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane (CID 4264818) is 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is WBAIDEQKOFJNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-24-17-8-9-19(25-2)18(14-17)20(15-4-6-16(21)7-5-15)23-12-3-10-22-11-13-23/h4-9,14,20,22H,3,10-13H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 405.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4264818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).