(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride

C19H28ClNO2 — CID 6474494

IUPAC(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C19H27NO2.ClH/c1-19(2,15-20-13-5-4-6-14-20)18(21)12-9-16-7-10-17(22-3)11-8-16;/h7-12H,4-6,13-15H2,1-3H3;1H/b12-9+;
InChIKeyZBJYOBKCXSSIRU-NBYYMMLRSA-N
MW337.89 g/mol
LogP4.21
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride

(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride (PubChem CID 6474494) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
PubChem CID6474494
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C19H27NO2.ClH/c1-19(2,15-20-13-5-4-6-14-20)18(21)12-9-16-7-10-17(22-3)11-8-16;/h7-12H,4-6,13-15H2,1-3H3;1H/b12-9+;
InChIKeyZBJYOBKCXSSIRU-NBYYMMLRSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 54.21
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

(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-one
CID 92531025
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
CID 5386920
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
CID 6250620
1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
CID 6519178
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 98560400
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride (CID 6474494) is (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride is COc1ccc(/C=C/C(=O)C(C)(C)CN2CCCCC2)cc1.Cl.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride?
The InChIKey is ZBJYOBKCXSSIRU-NBYYMMLRSA-N. The full InChI is InChI=1S/C19H27NO2.ClH/c1-19(2,15-20-13-5-4-6-14-20)18(21)12-9-16-7-10-17(22-3)11-8-16;/h7-12H,4-6,13-15H2,1-3H3;1H/b12-9+;.
What are the key properties of (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride?
(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6474494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).