2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one

C22H21NO2 — CID 91551070

IUPAC2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one
SMILESCC1C#CC=C(CNC(c2ccccc2)C(O)c2ccccc2)C1=O
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-19(21(16)24)15-23-20(17-10-4-2-5-11-17)22(25)18-12-6-3-7-13-18/h2-7,10-14,16,20,22-23,25H,15H2,1H3
InChIKeyZQCWERTYEWQPRX-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.20
Rot. Bonds6

About 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one

2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one (PubChem CID 91551070) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one
PubChem CID91551070
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one
SMILESCC1C#CC=C(CNC(c2ccccc2)C(O)c2ccccc2)C1=O
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-19(21(16)24)15-23-20(17-10-4-2-5-11-17)22(25)18-12-6-3-7-13-18/h2-7,10-14,16,20,22-23,25H,15H2,1H3
InChIKeyZQCWERTYEWQPRX-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one with MolForge

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Related Compounds

CID 2974019
CID 2974019
2-(Benzylamino)-1,2-diphenylethanol
CID 222507
N-methyl-1,2-diphenylethanolamine
CID 99708
1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719
2-({1-[Hydroxy(phenyl)methyl]butyl}amino)-1-phenyl-1-pentanol
CID 1726485
N-Isobutyl-1,2-diphenylethanolamine
CID 3036007
(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
1-Phenyl-2-[(4-phenylphenyl)methylamino]propan-1-ol;hydrochloride
CID 15945730
(1R,2S)-2-(2-aminoethylamino)-1,2-diphenylethanol
CID 90680249
2-(2-Aminoethylamino)-1,2-diphenylethanol
CID 327089
N-(2-hydroxy-1,2-diphenylethyl)acetamide
CID 5151076
2-(Benzylamino)-1-phenylpropan-1-ol--hydrogen chloride (1/1)
CID 41105

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one?
The IUPAC name of 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one (CID 91551070) is 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one.
What is the SMILES notation for 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one?
The canonical SMILES for 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one is CC1C#CC=C(CNC(c2ccccc2)C(O)c2ccccc2)C1=O.
What is the InChIKey of 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one?
The InChIKey is ZQCWERTYEWQPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-16-9-8-14-19(21(16)24)15-23-20(17-10-4-2-5-11-17)22(25)18-12-6-3-7-13-18/h2-7,10-14,16,20,22-23,25H,15H2,1H3.
What are the key properties of 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one?
2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one has a molecular weight of 331.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]-6-methylcyclohex-2-en-4-yn-1-one is sourced from PubChem (CID 91551070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).