2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H30N2O3 — CID 72847825

IUPAC2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCOCC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O3/c1-2-14-26-16-20(25)22-12-10-21(11-13-22)9-8-19(24)23(17-21)15-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
InChIKeyXFVUWJPXWURQIA-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.84
Rot. Bonds6

About 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72847825) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72847825
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCOCC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O3/c1-2-14-26-16-20(25)22-12-10-21(11-13-22)9-8-19(24)23(17-21)15-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
InChIKeyXFVUWJPXWURQIA-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.84
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

(6R)-2-benzyl-8-(2-propoxyacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896359
2-benzyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911476
9-(3-ethoxypropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72870371
2-(cyclopropylmethyl)-9-(2-phenylmethoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72899248
2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922405
2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72929649
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
2-benzyl-9-[(4S)-1-methyl-2-oxoimidazolidine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97135499
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
2-benzyl-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70750695
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72847825) is 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one is CCCOCC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XFVUWJPXWURQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-14-26-16-20(25)22-12-10-21(11-13-22)9-8-19(24)23(17-21)15-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3.
What are the key properties of 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 358.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72847825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).