2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C19H26N4O3 — CID 118770086

IUPAC2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(C(=O)CCCOc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C19H26N4O3/c1-22(2)18-20-17(25)19(21-18)10-12-23(13-11-19)16(24)9-6-14-26-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,20,21,25)
InChIKeyFEBGQLZAGHYCJO-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.25
Rot. Bonds5

About 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118770086) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118770086
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(C(=O)CCCOc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C19H26N4O3/c1-22(2)18-20-17(25)19(21-18)10-12-23(13-11-19)16(24)9-6-14-26-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,20,21,25)
InChIKeyFEBGQLZAGHYCJO-UHFFFAOYSA-N
XLogP1.25
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
CID 70787589
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-phenoxypropan-1-one
CID 115304623
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-phenoxypropan-1-one
CID 72856203
4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
CID 72878834
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118770086) is 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(C(=O)CCCOc3ccccc3)CC2)C(=O)N1.
What is the InChIKey of 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is FEBGQLZAGHYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22(2)18-20-17(25)19(21-18)10-12-23(13-11-19)16(24)9-6-14-26-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,20,21,25).
What are the key properties of 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 358.44 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118770086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).