9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one

C16H23N3O2 — CID 58245219

IUPAC9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one
SMILESCOc1ccc(CN2CCC3(CC2)NCCC(=O)N3)cc1
InChIInChI=1S/C16H23N3O2/c1-21-14-4-2-13(3-5-14)12-19-10-7-16(8-11-19)17-9-6-15(20)18-16/h2-5,17H,6-12H2,1H3,(H,18,20)
InChIKeyLTEPDWKKLBGVQT-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.10
Rot. Bonds3

About 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one

9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one (PubChem CID 58245219) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one
PubChem CID58245219
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one
SMILESCOc1ccc(CN2CCC3(CC2)NCCC(=O)N3)cc1
InChIInChI=1S/C16H23N3O2/c1-21-14-4-2-13(3-5-14)12-19-10-7-16(8-11-19)17-9-6-15(20)18-16/h2-5,17H,6-12H2,1H3,(H,18,20)
InChIKeyLTEPDWKKLBGVQT-UHFFFAOYSA-N
XLogP1.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 139370877
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
9-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681147
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800105
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one
CID 161221305
1-[(4-methoxyphenyl)methyl]-1,7-diazaspiro[3.4]octane-2,8-dione
CID 53474889
1-(cyclohexylmethyl)-9-[(4-methoxyphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681505
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
8-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97449888

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one (CID 58245219) is 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one is COc1ccc(CN2CCC3(CC2)NCCC(=O)N3)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one?
The InChIKey is LTEPDWKKLBGVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-14-4-2-13(3-5-14)12-19-10-7-16(8-11-19)17-9-6-15(20)18-16/h2-5,17H,6-12H2,1H3,(H,18,20).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one?
9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one has a molecular weight of 289.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-1,5,9-triazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 58245219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).