(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

C21H27Cl2N3O2 — CID 55564539

IUPAC(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-16-5-2-3-10-26(16)20(28)15-24-11-13-25(14-12-24)19(27)9-8-17-6-4-7-18(22)21(17)23/h4,6-9,16H,2-3,5,10-15H2,1H3/b9-8+
InChIKeyCKQKLQXNPZZJJO-CMDGGOBGSA-N
MW424.37 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55564539) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55564539
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-16-5-2-3-10-26(16)20(28)15-24-11-13-25(14-12-24)19(27)9-8-17-6-4-7-18(22)21(17)23/h4,6-9,16H,2-3,5,10-15H2,1H3/b9-8+
InChIKeyCKQKLQXNPZZJJO-CMDGGOBGSA-N
XLogP3.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.55
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

(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 47022991
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 124838922
3-(3-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 55564382
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
N-(4-acetamido-2-chlorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 56583415
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
2-[4-(2-chloroprop-2-enyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 134001219
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (CID 55564539) is (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is CC1CCCCN1C(=O)CN1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CKQKLQXNPZZJJO-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-16-5-2-3-10-26(16)20(28)15-24-11-13-25(14-12-24)19(27)9-8-17-6-4-7-18(22)21(17)23/h4,6-9,16H,2-3,5,10-15H2,1H3/b9-8+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55564539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).