2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

C20H25N3O2 — CID 70721631

IUPAC2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H25N3O2/c24-20(17-25-16-18-6-2-1-3-7-18)23-11-5-10-22(12-13-23)15-19-8-4-9-21-14-19/h1-4,6-9,14H,5,10-13,15-17H2
InChIKeyKLZXYDDLGQLNAO-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.33
Rot. Bonds6

About 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70721631) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70721631
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H25N3O2/c24-20(17-25-16-18-6-2-1-3-7-18)23-11-5-10-22(12-13-23)15-19-8-4-9-21-14-19/h1-4,6-9,14H,5,10-13,15-17H2
InChIKeyKLZXYDDLGQLNAO-UHFFFAOYSA-N
XLogP2.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
2-(2-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 110709120
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 70721631) is 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(COCc1ccccc1)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KLZXYDDLGQLNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20(17-25-16-18-6-2-1-3-7-18)23-11-5-10-22(12-13-23)15-19-8-4-9-21-14-19/h1-4,6-9,14H,5,10-13,15-17H2.
What are the key properties of 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70721631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).