9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

C22H35N3O — CID 97139012

IUPAC9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1cccc([C@H](C)N(C)C)c1)CC2
InChIInChI=1S/C22H35N3O/c1-5-25-17-22(10-9-21(25)26)11-13-24(14-12-22)16-19-7-6-8-20(15-19)18(2)23(3)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeySQSDLVKVDQUDHC-SFHVURJKSA-N
MW357.54 g/mol
LogP3.53
Rot. Bonds5

About 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97139012) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97139012
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1cccc([C@H](C)N(C)C)c1)CC2
InChIInChI=1S/C22H35N3O/c1-5-25-17-22(10-9-21(25)26)11-13-24(14-12-22)16-19-7-6-8-20(15-19)18(2)23(3)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeySQSDLVKVDQUDHC-SFHVURJKSA-N
XLogP3.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70751264
N,N-dimethyl-1-[3-(3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl)phenyl]ethanamine
CID 77093651
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
1-[[3-[1-(dimethylamino)ethyl]phenyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 77097038
2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70724783
(2R)-2-[2-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)methyl]phenoxy]propanoic acid
CID 97152498
3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 70780252
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-ethyl-9-[(8-fluoroquinolin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70718280
2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70747573
2-[3-(dimethylamino)propyl]-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751725
9-[[3-(2-aminoethyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70719955

Frequently Asked Questions

What is the IUPAC name of 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one (CID 97139012) is 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCC1=O)CCN(Cc1cccc([C@H](C)N(C)C)c1)CC2.
What is the InChIKey of 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SQSDLVKVDQUDHC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O/c1-5-25-17-22(10-9-21(25)26)11-13-24(14-12-22)16-19-7-6-8-20(15-19)18(2)23(3)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1.
What are the key properties of 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 357.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[(1S)-1-(dimethylamino)ethyl]phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97139012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).