1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

C18H24N2O3 — CID 167798565

IUPAC1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc([C@H](C)O)cc2)CC1(C)C
InChIInChI=1S/C18H24N2O3/c1-5-16(22)20-11-10-19(12-18(20,3)4)17(23)15-8-6-14(7-9-15)13(2)21/h5-9,13,21H,1,10-12H2,2-4H3/t13-/m0/s1
InChIKeyTWZUGEJJZHSFAT-ZDUSSCGKSA-N
MW316.40 g/mol
LogP1.99
Rot. Bonds3

About 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167798565) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167798565
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc([C@H](C)O)cc2)CC1(C)C
InChIInChI=1S/C18H24N2O3/c1-5-16(22)20-11-10-19(12-18(20,3)4)17(23)15-8-6-14(7-9-15)13(2)21/h5-9,13,21H,1,10-12H2,2-4H3/t13-/m0/s1
InChIKeyTWZUGEJJZHSFAT-ZDUSSCGKSA-N
XLogP1.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]prop-2-en-1-one
CID 172889268
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
CID 143452875
CID 143452875
N,N,3,3-tetramethyl-4-[4-(2-oxoimidazolidin-1-yl)benzoyl]piperazine-1-carboxamide
CID 75401006
prop-2-enyl 1,4-dibenzoyl-2-methylpiperazine-2-carboxylate
CID 89318221
[3,3-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-phenylmethanone
CID 129260192
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 123801362
1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
CID 161095625
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 167798565) is 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccc([C@H](C)O)cc2)CC1(C)C.
What is the InChIKey of 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is TWZUGEJJZHSFAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-16(22)20-11-10-19(12-18(20,3)4)17(23)15-8-6-14(7-9-15)13(2)21/h5-9,13,21H,1,10-12H2,2-4H3/t13-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 316.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-hydroxyethyl]benzoyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167798565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).