1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one

C16H18N2O2 — CID 172889268

IUPAC1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C1)CN(C(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H18N2O2/c1-3-14(19)17-8-16(9-17)10-18(11-16)15(20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3
InChIKeyZBGYVUDIIHJJQK-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.47
Rot. Bonds2

About 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one

1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one (PubChem CID 172889268) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one
PubChem CID172889268
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C1)CN(C(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H18N2O2/c1-3-14(19)17-8-16(9-17)10-18(11-16)15(20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3
InChIKeyZBGYVUDIIHJJQK-UHFFFAOYSA-N
XLogP1.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121451774
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
1-[2-(4-tert-butylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121450349
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167798565
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-methylphenyl)-piperazin-4-ium-1-ylmethanone
CID 7016653

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one (CID 172889268) is 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1CC2(C1)CN(C(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one?
The InChIKey is ZBGYVUDIIHJJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-14(19)17-8-16(9-17)10-18(11-16)15(20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3.
What are the key properties of 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one?
1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one has a molecular weight of 270.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 172889268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).