1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane

C24H27N3O — CID 3770169

IUPAC1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
SMILESc1ccc(COc2cccc(C(c3cccnc3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C24H27N3O/c1-2-7-20(8-3-1)19-28-23-11-4-9-21(17-23)24(22-10-5-12-26-18-22)27-15-6-13-25-14-16-27/h1-5,7-12,17-18,24-25H,6,13-16,19H2
InChIKeyCMRMVSNHUHMFBS-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.05
Rot. Bonds6

About 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane

1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane (PubChem CID 3770169) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
PubChem CID3770169
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
SMILESc1ccc(COc2cccc(C(c3cccnc3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C24H27N3O/c1-2-7-20(8-3-1)19-28-23-11-4-9-21(17-23)24(22-10-5-12-26-18-22)27-15-6-13-25-14-16-27/h1-5,7-12,17-18,24-25H,6,13-16,19H2
InChIKeyCMRMVSNHUHMFBS-UHFFFAOYSA-N
XLogP4.05
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
1-[(1R)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]piperazine
CID 171293821
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
1-[(1R)-2,2-difluoro-1-(3-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281175
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane (CID 3770169) is 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane is c1ccc(COc2cccc(C(c3cccnc3)N3CCCNCC3)c2)cc1.
What is the InChIKey of 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane?
The InChIKey is CMRMVSNHUHMFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-7-20(8-3-1)19-28-23-11-4-9-21(17-23)24(22-10-5-12-26-18-22)27-15-6-13-25-14-16-27/h1-5,7-12,17-18,24-25H,6,13-16,19H2.
What are the key properties of 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane?
1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane has a molecular weight of 373.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).