ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride

C16H22ClNO2 — CID 13349685

IUPACethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
SMILESCCOC(=O)C=C1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15;/h3-7,12H,2,8-11,13H2,1H3;1H
InChIKeyPBFZPOVDPUNSBP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.19
Rot. Bonds4

About ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride

ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride (PubChem CID 13349685) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
PubChem CID13349685
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nameethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
SMILESCCOC(=O)C=C1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15;/h3-7,12H,2,8-11,13H2,1H3;1H
InChIKeyPBFZPOVDPUNSBP-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.19
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

ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
CID 83851699
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride?
The IUPAC name of ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride (CID 13349685) is ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride is CCOC(=O)C=C1CCN(Cc2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride?
The InChIKey is PBFZPOVDPUNSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.ClH/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15;/h3-7,12H,2,8-11,13H2,1H3;1H.
What are the key properties of ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride?
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride is sourced from PubChem (CID 13349685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).