1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one

C17H31N3O — CID 142066829

IUPAC1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C1NC(CC(C)C)C(=O)N(CCCC)C12CCNCC2
InChIInChI=1S/C17H31N3O/c1-5-6-11-20-16(21)15(12-13(2)3)19-14(4)17(20)7-9-18-10-8-17/h13,15,18-19H,4-12H2,1-3H3
InChIKeyFHHWTWHVCCPFHB-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.27
Rot. Bonds5

About 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one

1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 142066829) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID142066829
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C1NC(CC(C)C)C(=O)N(CCCC)C12CCNCC2
InChIInChI=1S/C17H31N3O/c1-5-6-11-20-16(21)15(12-13(2)3)19-14(4)17(20)7-9-18-10-8-17/h13,15,18-19H,4-12H2,1-3H3
InChIKeyFHHWTWHVCCPFHB-UHFFFAOYSA-N
XLogP2.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577440
(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635369
(3S)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
(3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172807857
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid
CID 87734050
(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577494
(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21064135
1-butyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142170444
(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21064141
1-butyl-3-methyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64875303
1-(3,3-dimethylbutyl)-6-ethyl-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64901357
(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 23577479

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one (CID 142066829) is 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one is C=C1NC(CC(C)C)C(=O)N(CCCC)C12CCNCC2.
What is the InChIKey of 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is FHHWTWHVCCPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-5-6-11-20-16(21)15(12-13(2)3)19-14(4)17(20)7-9-18-10-8-17/h13,15,18-19H,4-12H2,1-3H3.
What are the key properties of 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one?
1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 293.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylidene-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 142066829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).