(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

C19H28N2O2 — CID 97125402

IUPAC(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1cccc([C@@H](C(=O)N2CCC3(CCCO3)CC2)N(C)C)c1
InChIInChI=1S/C19H28N2O2/c1-15-6-4-7-16(14-15)17(20(2)3)18(22)21-11-9-19(10-12-21)8-5-13-23-19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyQMJDXCMDSYSQTO-KRWDZBQOSA-N
MW316.44 g/mol
LogP2.77
Rot. Bonds3

About (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 97125402) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID97125402
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1cccc([C@@H](C(=O)N2CCC3(CCCO3)CC2)N(C)C)c1
InChIInChI=1S/C19H28N2O2/c1-15-6-4-7-16(14-15)17(20(2)3)18(22)21-11-9-19(10-12-21)8-5-13-23-19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyQMJDXCMDSYSQTO-KRWDZBQOSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 72849565
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
2-(dimethylamino)-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 72881733
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 97193821
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97202274
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
CID 95719715
1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
CID 72871012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 97125402) is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is Cc1cccc([C@@H](C(=O)N2CCC3(CCCO3)CC2)N(C)C)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is QMJDXCMDSYSQTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-6-4-7-16(14-15)17(20(2)3)18(22)21-11-9-19(10-12-21)8-5-13-23-19/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 97125402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).