1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone

C19H28N2O2 — CID 3235224

IUPAC1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N2O2/c1-23-16-18(22)21-13-9-19(10-14-21)7-11-20(12-8-19)15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
InChIKeyHIAAPKNSRQUHOX-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.54
Rot. Bonds4

About 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone (PubChem CID 3235224) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
PubChem CID3235224
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N2O2/c1-23-16-18(22)21-13-9-19(10-14-21)7-11-20(12-8-19)15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
InChIKeyHIAAPKNSRQUHOX-UHFFFAOYSA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
1-(2-benzhydryl-2,7-diazaspiro[3.5]nonan-7-yl)-2-methoxyethanone
CID 3234333
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658677
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one
CID 120873764
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone (CID 3235224) is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The canonical SMILES for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone is COCC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The InChIKey is HIAAPKNSRQUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-23-16-18(22)21-13-9-19(10-14-21)7-11-20(12-8-19)15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3.
What are the key properties of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone has a molecular weight of 316.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone is sourced from PubChem (CID 3235224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).