1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane

C20H24BrClN2O — CID 3798874

IUPAC1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C20H24BrClN2O/c1-2-25-19-8-7-17(22)14-18(19)20(15-5-3-6-16(21)13-15)24-11-4-9-23-10-12-24/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3
InChIKeyBZEDTPKDKPOVPP-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.89
Rot. Bonds5

About 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane

1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3798874) has the molecular formula C20H24BrClN2O and a molecular weight of 423.78 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3798874
Molecular FormulaC20H24BrClN2O
Molecular Weight423.78 g/mol
Exact Mass422.08
IUPAC Name1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C20H24BrClN2O/c1-2-25-19-8-7-17(22)14-18(19)20(15-5-3-6-16(21)13-15)24-11-4-9-23-10-12-24/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3
InChIKeyBZEDTPKDKPOVPP-UHFFFAOYSA-N
XLogP4.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(5-bromo-2-ethoxyphenyl)-(5-chloro-2-methoxyphenyl)methyl]piperazine
CID 5125552
1-[(5-chloro-2-ethoxyphenyl)-(4-fluorophenyl)methyl]piperazine
CID 3748492
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5238145
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3740741
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperazine
CID 4618691
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(5-bromo-2-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4295326

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane (CID 3798874) is 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCNCC1.
What is the InChIKey of 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is BZEDTPKDKPOVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN2O/c1-2-25-19-8-7-17(22)14-18(19)20(15-5-3-6-16(21)13-15)24-11-4-9-23-10-12-24/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3.
What are the key properties of 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane?
1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 423.78 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3798874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).