3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one

C20H23NO — CID 15685742

IUPAC3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one
SMILESCC(=C=NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1
InChIInChI=1S/C20H23NO/c1-14(19(22)18-5-3-2-4-6-18)13-21-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-12H2,1H3
InChIKeyXQZMDXIUBPAVSV-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.45
Rot. Bonds3

About 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one

3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one (PubChem CID 15685742) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one
PubChem CID15685742
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one
SMILESCC(=C=NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1
InChIInChI=1S/C20H23NO/c1-14(19(22)18-5-3-2-4-6-18)13-21-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-12H2,1H3
InChIKeyXQZMDXIUBPAVSV-UHFFFAOYSA-N
XLogP4.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzylimino-2-methyl-1-phenylprop-2-en-1-one
CID 134921984
2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
CID 14910899
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
1-adamantyl benzoate
CID 2753105
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681
adamantane-1-carboxylic acid;benzamide
CID 175381809
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one (CID 15685742) is 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one is CC(=C=NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1.
What is the InChIKey of 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one?
The InChIKey is XQZMDXIUBPAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-14(19(22)18-5-3-2-4-6-18)13-21-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-12H2,1H3.
What are the key properties of 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one?
3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one has a molecular weight of 293.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 15685742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).