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

C27H31BrN2O2 — CID 4271499

IUPAC1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccc(Br)c2)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31BrN2O2/c1-2-31-26-19-23(12-13-25(26)32-20-21-8-4-3-5-9-21)27(22-10-6-11-24(28)18-22)30-16-7-14-29-15-17-30/h3-6,8-13,18-19,27,29H,2,7,14-17,20H2,1H3
InChIKeyZJWPOLZJRZMSFD-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.81
Rot. Bonds8

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

1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4271499) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4271499
Molecular FormulaC27H31BrN2O2
Molecular Weight495.46 g/mol
Exact Mass494.16
IUPAC Name1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccc(Br)c2)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31BrN2O2/c1-2-31-26-19-23(12-13-25(26)32-20-21-8-4-3-5-9-21)27(22-10-6-11-24(28)18-22)30-16-7-14-29-15-17-30/h3-6,8-13,18-19,27,29H,2,7,14-17,20H2,1H3
InChIKeyZJWPOLZJRZMSFD-UHFFFAOYSA-N
XLogP5.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291
1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3938650
1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
CID 3798874
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4213882
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 4271499) is 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is CCOc1cc(C(c2cccc(Br)c2)N2CCCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZJWPOLZJRZMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O2/c1-2-31-26-19-23(12-13-25(26)32-20-21-8-4-3-5-9-21)27(22-10-6-11-24(28)18-22)30-16-7-14-29-15-17-30/h3-6,8-13,18-19,27,29H,2,7,14-17,20H2,1H3.
What are the key properties of 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 495.46 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4271499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).