8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H31N3O4 — CID 166623714

IUPAC8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=O)N1CCC2(CC1)C(=O)N(CCOCc1ccccc1)C(=O)N2CC(C)C
InChIInChI=1S/C22H31N3O4/c1-17(2)15-25-21(28)24(13-14-29-16-19-7-5-4-6-8-19)20(27)22(25)9-11-23(12-10-22)18(3)26/h4-8,17H,9-16H2,1-3H3
InChIKeyHDVBBBFUDLAHSL-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.50
Rot. Bonds7

About 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166623714) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166623714
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=O)N1CCC2(CC1)C(=O)N(CCOCc1ccccc1)C(=O)N2CC(C)C
InChIInChI=1S/C22H31N3O4/c1-17(2)15-25-21(28)24(13-14-29-16-19-7-5-4-6-8-19)20(27)22(25)9-11-23(12-10-22)18(3)26/h4-8,17H,9-16H2,1-3H3
InChIKeyHDVBBBFUDLAHSL-UHFFFAOYSA-N
XLogP2.50
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-3-[(2-methoxy-3-pyridinyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619987
3-methyl-1-(2-methylpropyl)-8-(4-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165424705
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109484
1-(2-methylpropyl)-8-[2-(2-oxo-1-pyridinyl)acetyl]-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166622379
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
8-(4-methylbenzoyl)-1,3-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166621081
8-(2-ethoxyacetyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166624209
3-ethyl-8-[2-(3-fluorophenyl)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166615143
3-ethyl-8-(2-hydroxy-4-methoxybenzoyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623046
8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169836
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166623714) is 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(=O)N1CCC2(CC1)C(=O)N(CCOCc1ccccc1)C(=O)N2CC(C)C.
What is the InChIKey of 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is HDVBBBFUDLAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-17(2)15-25-21(28)24(13-14-29-16-19-7-5-4-6-8-19)20(27)22(25)9-11-23(12-10-22)18(3)26/h4-8,17H,9-16H2,1-3H3.
What are the key properties of 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 401.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1-(2-methylpropyl)-3-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166623714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).