9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

C23H34N2O3 — CID 72882721

IUPAC9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)Cc1cc(C)ccc1C)CC2
InChIInChI=1S/C23H34N2O3/c1-18-5-6-19(2)20(15-18)16-22(27)24-12-9-23(10-13-24)8-7-21(26)25(17-23)11-4-14-28-3/h5-6,15H,4,7-14,16-17H2,1-3H3
InChIKeyHQVKQQNQMGSQDQ-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.11
Rot. Bonds6

About 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72882721) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72882721
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)Cc1cc(C)ccc1C)CC2
InChIInChI=1S/C23H34N2O3/c1-18-5-6-19(2)20(15-18)16-22(27)24-12-9-23(10-13-24)8-7-21(26)25(17-23)11-4-14-28-3/h5-6,15H,4,7-14,16-17H2,1-3H3
InChIKeyHQVKQQNQMGSQDQ-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.11
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-(3-methoxypropyl)-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72904809
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
9-(2,5-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72858674
2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70787450
9-[2-(3,4-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72924903
1-[2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 72921293
9-(3-hydroxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905387
2-(3-methoxypropyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70778884
2-(2-methoxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72876264
9-(3-hydroxy-4-methoxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922064
9-(3-fluoro-4-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72906926
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72932656

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72882721) is 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(C(=O)Cc1cc(C)ccc1C)CC2.
What is the InChIKey of 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HQVKQQNQMGSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-18-5-6-19(2)20(15-18)16-22(27)24-12-9-23(10-13-24)8-7-21(26)25(17-23)11-4-14-28-3/h5-6,15H,4,7-14,16-17H2,1-3H3.
What are the key properties of 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72882721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).