(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride

C17H24ClNO2 — CID 25079364

IUPAC(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride
SMILESCC(C)=CC(=O)OC1(c2ccccc2)CCNC(C)C1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-13(2)11-16(19)20-17(9-10-18-14(3)12-17)15-7-5-4-6-8-15;/h4-8,11,14,18H,9-10,12H2,1-3H3;1H
InChIKeyMMMSRVSQRPPNFP-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.59
Rot. Bonds3

About (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride

(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride (PubChem CID 25079364) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Name(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride
PubChem CID25079364
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride
SMILESCC(C)=CC(=O)OC1(c2ccccc2)CCNC(C)C1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-13(2)11-16(19)20-17(9-10-18-14(3)12-17)15-7-5-4-6-8-15;/h4-8,11,14,18H,9-10,12H2,1-3H3;1H
InChIKeyMMMSRVSQRPPNFP-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride?
The IUPAC name of (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride (CID 25079364) is (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride?
The canonical SMILES for (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride is CC(C)=CC(=O)OC1(c2ccccc2)CCNC(C)C1.Cl.
What is the InChIKey of (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride?
The InChIKey is MMMSRVSQRPPNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-13(2)11-16(19)20-17(9-10-18-14(3)12-17)15-7-5-4-6-8-15;/h4-8,11,14,18H,9-10,12H2,1-3H3;1H.
What are the key properties of (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride?
(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 25079364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).