1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone

C15H22N2O2 — CID 110252960

IUPAC1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOCC1CNCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c1-19-12-14-10-16-7-8-17(11-14)15(18)9-13-5-3-2-4-6-13/h2-6,14,16H,7-12H2,1H3
InChIKeyNJLVKURSMGHUBH-UHFFFAOYSA-N
MW262.35 g/mol
LogP0.92
Rot. Bonds4

About 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone

1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 110252960) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID110252960
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOCC1CNCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c1-19-12-14-10-16-7-8-17(11-14)15(18)9-13-5-3-2-4-6-13/h2-6,14,16H,7-12H2,1H3
InChIKeyNJLVKURSMGHUBH-UHFFFAOYSA-N
XLogP0.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
CID 125019565
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 110253003
3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 110252960) is 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone is COCC1CNCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is NJLVKURSMGHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-19-12-14-10-16-7-8-17(11-14)15(18)9-13-5-3-2-4-6-13/h2-6,14,16H,7-12H2,1H3.
What are the key properties of 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 262.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 110252960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).