2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C22H32N2O3 — CID 119060112

IUPAC2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCCOCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1
InChIInChI=1S/C22H32N2O3/c1-3-4-13-27-16-20(25)24-12-10-22(17-24)9-6-11-23(21(22)26)15-19-8-5-7-18(2)14-19/h5,7-8,14H,3-4,6,9-13,15-17H2,1-2H3
InChIKeyVBPOGANTNWIKCE-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.15
Rot. Bonds7

About 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 119060112) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID119060112
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCCOCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1
InChIInChI=1S/C22H32N2O3/c1-3-4-13-27-16-20(25)24-12-10-22(17-24)9-6-11-23(21(22)26)15-19-8-5-7-18(2)14-19/h5,7-8,14H,3-4,6,9-13,15-17H2,1-2H3
InChIKeyVBPOGANTNWIKCE-UHFFFAOYSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
(5R)-7-[(3-methylphenyl)methyl]-2-(2-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42463064
N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45222420
(5R)-N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 25447593
(5S)-7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
CID 42154935
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42474387
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547
7-[(3-methylphenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56913568
N-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45212624

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 119060112) is 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is CCCCOCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1.
What is the InChIKey of 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is VBPOGANTNWIKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-4-13-27-16-20(25)24-12-10-22(17-24)9-6-11-23(21(22)26)15-19-8-5-7-18(2)14-19/h5,7-8,14H,3-4,6,9-13,15-17H2,1-2H3.
What are the key properties of 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 372.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 119060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).