(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride

C19H27ClN2O — CID 6602694

IUPAC(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride
SMILESCCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCC2)N1.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-3-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-4-8-12-21;/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3;1H/b17-13-;
InChIKeyQFNPFVKZOWURKL-VSORCOHTSA-N
MW334.89 g/mol
LogP3.78
Rot. Bonds2

About (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride

(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 6602694) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride
PubChem CID6602694
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride
SMILESCCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCC2)N1.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-3-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-4-8-12-21;/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3;1H/b17-13-;
InChIKeyQFNPFVKZOWURKL-VSORCOHTSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride (CID 6602694) is (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride is CCC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCC2)N1.Cl.
What is the InChIKey of (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is QFNPFVKZOWURKL-VSORCOHTSA-N. The full InChI is InChI=1S/C19H26N2O.ClH/c1-3-19(2)14-15-9-5-6-10-16(15)17(20-19)13-18(22)21-11-7-4-8-12-21;/h5-6,9-10,13,20H,3-4,7-8,11-12,14H2,1-2H3;1H/b17-13-;.
What are the key properties of (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride?
(2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 6602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).