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

C20H25BrN2O — CID 3453910

IUPAC1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2ccccc2Br)N2CCCNCC2)cc1
InChIInChI=1S/C20H25BrN2O/c1-2-24-17-10-8-16(9-11-17)20(18-6-3-4-7-19(18)21)23-14-5-12-22-13-15-23/h3-4,6-11,20,22H,2,5,12-15H2,1H3
InChIKeyJMIVCXRHBDCYAN-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.23
Rot. Bonds5

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

1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3453910) has the molecular formula C20H25BrN2O and a molecular weight of 389.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3453910
Molecular FormulaC20H25BrN2O
Molecular Weight389.34 g/mol
Exact Mass388.12
IUPAC Name1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2ccccc2Br)N2CCCNCC2)cc1
InChIInChI=1S/C20H25BrN2O/c1-2-24-17-10-8-16(9-11-17)20(18-6-3-4-7-19(18)21)23-14-5-12-22-13-15-23/h3-4,6-11,20,22H,2,5,12-15H2,1H3
InChIKeyJMIVCXRHBDCYAN-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(2-bromophenyl)-(2-ethoxyphenyl)methyl]piperazine
CID 3742579
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636
1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3773387
1-[(S)-(4-ethoxyphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171287098
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane (CID 3453910) is 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1ccc(C(c2ccccc2Br)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is JMIVCXRHBDCYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O/c1-2-24-17-10-8-16(9-11-17)20(18-6-3-4-7-19(18)21)23-14-5-12-22-13-15-23/h3-4,6-11,20,22H,2,5,12-15H2,1H3.
What are the key properties of 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 389.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3453910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).