1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

C25H27BrN2O — CID 3759921

IUPAC1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-12-10-21(11-13-23)25(28-16-5-14-27-15-17-28)22-8-4-9-24(18-22)29-19-20-6-2-1-3-7-20/h1-4,6-13,18,25,27H,5,14-17,19H2
InChIKeyLJYVGOUWCAQOLV-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.41
Rot. Bonds6

About 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3759921) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3759921
Molecular FormulaC25H27BrN2O
Molecular Weight451.41 g/mol
Exact Mass450.13
IUPAC Name1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-12-10-21(11-13-23)25(28-16-5-14-27-15-17-28)22-8-4-9-24(18-22)29-19-20-6-2-1-3-7-20/h1-4,6-13,18,25,27H,5,14-17,19H2
InChIKeyLJYVGOUWCAQOLV-UHFFFAOYSA-N
XLogP5.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
CID 3770169
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3759921) is 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is Brc1ccc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is LJYVGOUWCAQOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O/c26-23-12-10-21(11-13-23)25(28-16-5-14-27-15-17-28)22-8-4-9-24(18-22)29-19-20-6-2-1-3-7-20/h1-4,6-13,18,25,27H,5,14-17,19H2.
What are the key properties of 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 451.41 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3759921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).