2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide

C25H38N4O3 — CID 3537703

IUPAC2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CC(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H38N4O3/c1-6-26(7-2)22(31)18-28-19-29(20-11-9-8-10-12-20)25(23(28)32)13-15-27(16-14-25)21(30)17-24(3,4)5/h8-12H,6-7,13-19H2,1-5H3
InChIKeyYVPGYGUOQDNBRR-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.96
Rot. Bonds6

About 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide

2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide (PubChem CID 3537703) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
PubChem CID3537703
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CC(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H38N4O3/c1-6-26(7-2)22(31)18-28-19-29(20-11-9-8-10-12-20)25(23(28)32)13-15-27(16-14-25)21(30)17-24(3,4)5/h8-12H,6-7,13-19H2,1-5H3
InChIKeyYVPGYGUOQDNBRR-UHFFFAOYSA-N
XLogP2.96
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-oxo-1-phenyl-8-[(E)-3-phenylprop-2-enoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 6020296
8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4163445
N-butan-2-yl-2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3948472
N,N-diethyl-2-[4-oxo-1-phenyl-8-(2-phenylethenylsulfonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4180067
2-[8-(benzenesulfonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
CID 3249617
3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-(4-propan-2-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 4089717
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
CID 126663036
8-(cyclopentanecarbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3903348
8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3619702

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide (CID 3537703) is 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CC(C)(C)C)CC2)C1=O.
What is the InChIKey of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide?
The InChIKey is YVPGYGUOQDNBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-6-26(7-2)22(31)18-28-19-29(20-11-9-8-10-12-20)25(23(28)32)13-15-27(16-14-25)21(30)17-24(3,4)5/h8-12H,6-7,13-19H2,1-5H3.
What are the key properties of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide?
2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide has a molecular weight of 442.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 3537703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).