1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C18H26N2O — CID 154591531

IUPAC1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)C[C@H]1C
InChIInChI=1S/C18H26N2O/c1-5-18(21)20-11-10-19(12-15(20)4)13-16-6-8-17(9-7-16)14(2)3/h5-9,14-15H,1,10-13H2,2-4H3/t15-/m1/s1
InChIKeyOHKMYWJFGXFAHA-OAHLLOKOSA-N
MW286.42 g/mol
LogP3.03
Rot. Bonds4

About 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154591531) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID154591531
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)C[C@H]1C
InChIInChI=1S/C18H26N2O/c1-5-18(21)20-11-10-19(12-15(20)4)13-16-6-8-17(9-7-16)14(2)3/h5-9,14-15H,1,10-13H2,2-4H3/t15-/m1/s1
InChIKeyOHKMYWJFGXFAHA-OAHLLOKOSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(2R)-4-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178149408
4-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 103898354
1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672877
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 154591531) is 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OHKMYWJFGXFAHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-18(21)20-11-10-19(12-15(20)4)13-16-6-8-17(9-7-16)14(2)3/h5-9,14-15H,1,10-13H2,2-4H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).