1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one

C20H25ClN2O3 — CID 171499258

IUPAC1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C20H25ClN2O3/c1-3-20(25)23-7-6-22(14(2)24)13-19(23)17-10-16(11-18(21)12-17)15-4-8-26-9-5-15/h3,10-12,15,19H,1,4-9,13H2,2H3/t19-/m0/s1
InChIKeyQZLKBKILWQGMJF-IBGZPJMESA-N
MW376.88 g/mol
LogP3.15
Rot. Bonds3

About 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171499258) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171499258
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C20H25ClN2O3/c1-3-20(25)23-7-6-22(14(2)24)13-19(23)17-10-16(11-18(21)12-17)15-4-8-26-9-5-15/h3,10-12,15,19H,1,4-9,13H2,2H3/t19-/m0/s1
InChIKeyQZLKBKILWQGMJF-IBGZPJMESA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499265
2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
CID 178181793
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
5-(oxan-4-yl)-N-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 166424579
1-[4-(2,4,6-trichloroanilino)piperidin-1-yl]ethanone
CID 43773654

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 171499258) is 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2CCOCC2)c1.
What is the InChIKey of 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QZLKBKILWQGMJF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-3-20(25)23-7-6-22(14(2)24)13-19(23)17-10-16(11-18(21)12-17)15-4-8-26-9-5-15/h3,10-12,15,19H,1,4-9,13H2,2H3/t19-/m0/s1.
What are the key properties of 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 376.88 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171499258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).