2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one

C16H21N3O — CID 2830487

IUPAC2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one
SMILESC=CCC1CCCCC12NC(=O)N(c1ccccc1)N2
InChIInChI=1S/C16H21N3O/c1-2-8-13-9-6-7-12-16(13)17-15(20)19(18-16)14-10-4-3-5-11-14/h2-5,10-11,13,18H,1,6-9,12H2,(H,17,20)
InChIKeyXTEMJVQAQYXBCO-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.18
Rot. Bonds3

About 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one

2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one (PubChem CID 2830487) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one
PubChem CID2830487
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one
SMILESC=CCC1CCCCC12NC(=O)N(c1ccccc1)N2
InChIInChI=1S/C16H21N3O/c1-2-8-13-9-6-7-12-16(13)17-15(20)19(18-16)14-10-4-3-5-11-14/h2-5,10-11,13,18H,1,6-9,12H2,(H,17,20)
InChIKeyXTEMJVQAQYXBCO-UHFFFAOYSA-N
XLogP3.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one (CID 2830487) is 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one is C=CCC1CCCCC12NC(=O)N(c1ccccc1)N2.
What is the InChIKey of 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one?
The InChIKey is XTEMJVQAQYXBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-8-13-9-6-7-12-16(13)17-15(20)19(18-16)14-10-4-3-5-11-14/h2-5,10-11,13,18H,1,6-9,12H2,(H,17,20).
What are the key properties of 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one?
2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one has a molecular weight of 271.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-prop-2-enyl-1,2,4-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 2830487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).