(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride

C17H22Cl3NO — CID 10021574

IUPAC(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
SMILESCC(C)(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N1CCCCC1.Cl
InChIInChI=1S/C17H21Cl2NO.ClH/c1-17(2,20-10-4-3-5-11-20)16(21)9-7-13-6-8-14(18)15(19)12-13;/h6-9,12H,3-5,10-11H2,1-2H3;1H/b9-7+;
InChIKeyLEHWBNNBDLPNTD-BXTVWIJMSA-N
MW362.73 g/mol
LogP5.26
Rot. Bonds4

About (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride

(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride (PubChem CID 10021574) has the molecular formula C17H22Cl3NO and a molecular weight of 362.73 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
PubChem CID10021574
Molecular FormulaC17H22Cl3NO
Molecular Weight362.73 g/mol
Exact Mass361.08
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
SMILESCC(C)(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N1CCCCC1.Cl
InChIInChI=1S/C17H21Cl2NO.ClH/c1-17(2,20-10-4-3-5-11-20)16(21)9-7-13-6-8-14(18)15(19)12-13;/h6-9,12H,3-5,10-11H2,1-2H3;1H/b9-7+;
InChIKeyLEHWBNNBDLPNTD-BXTVWIJMSA-N
XLogP5.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.73
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 99669425
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(Z)-3-(3-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877762
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride (CID 10021574) is (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride is CC(C)(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N1CCCCC1.Cl.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The InChIKey is LEHWBNNBDLPNTD-BXTVWIJMSA-N. The full InChI is InChI=1S/C17H21Cl2NO.ClH/c1-17(2,20-10-4-3-5-11-20)16(21)9-7-13-6-8-14(18)15(19)12-13;/h6-9,12H,3-5,10-11H2,1-2H3;1H/b9-7+;.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride?
(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride has a molecular weight of 362.73 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 10021574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).