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

C20H28N2O2 — CID 45179241

IUPAC2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1
InChIInChI=1S/C20H28N2O2/c1-3-6-18(23)22-12-10-20(15-22)9-5-11-21(19(20)24)14-17-8-4-7-16(2)13-17/h4,7-8,13H,3,5-6,9-12,14-15H2,1-2H3
InChIKeySBFPIPFZIAYQRS-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.14
Rot. Bonds4

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

2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45179241) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45179241
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1
InChIInChI=1S/C20H28N2O2/c1-3-6-18(23)22-12-10-20(15-22)9-5-11-21(19(20)24)14-17-8-4-7-16(2)13-17/h4,7-8,13H,3,5-6,9-12,14-15H2,1-2H3
InChIKeySBFPIPFZIAYQRS-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
2-(2-butoxyacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 119060112
(5R)-7-[(3-methylphenyl)methyl]-2-(2-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42463064
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
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
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547
(5S)-7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
CID 42154935
7-[(3-methylphenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56913568
(5S)-7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42474387
7-[(3-methoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226503

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45179241) is 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is CCCC(=O)N1CCC2(CCCN(Cc3cccc(C)c3)C2=O)C1.
What is the InChIKey of 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is SBFPIPFZIAYQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-6-18(23)22-12-10-20(15-22)9-5-11-21(19(20)24)14-17-8-4-7-16(2)13-17/h4,7-8,13H,3,5-6,9-12,14-15H2,1-2H3.
What are the key properties of 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 328.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45179241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).