1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate

C16H20ClNO2 — CID 59681668

IUPAC1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CC/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C16H20ClNO2/c1-12-11-18(16(19)20-13(2)17)9-8-15(12)10-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3/b15-10+
InChIKeyOBALKBIJPSJXLA-XNTDXEJSSA-N
MW293.79 g/mol
LogP4.13
Rot. Bonds2

About 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate

1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate (PubChem CID 59681668) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate
PubChem CID59681668
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CC/C(=C\c2ccccc2)C(C)C1
InChIInChI=1S/C16H20ClNO2/c1-12-11-18(16(19)20-13(2)17)9-8-15(12)10-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3/b15-10+
InChIKeyOBALKBIJPSJXLA-XNTDXEJSSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3-hydroxyphenyl)methylidene]-3-methylpiperidine-1-carboxylate
CID 66884464
benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
CID 134949064
3-methyl-N-(6-methyl-3-pyridinyl)-4-[[3-(1-phenylpropan-2-yloxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66886029
methyl 4-benzylidenepiperidine-1-carboxylate
CID 22893849
1-benzyl-4-[(4-fluorophenyl)methylidene]-3-methylpiperidine
CID 69121840
(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 66884362
4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883046
4-[(3-fluorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883815
3-methyl-4-(2-oxoethylidene)piperidine-1-carboxylic acid
CID 74013277
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methyl-4-[(3-methylphenyl)methylidene]piperidine-1-carboxamide
CID 66884185
(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66884160
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methyl-4-[[3-(2-propan-2-yloxyethoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66883787

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate?
The IUPAC name of 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate (CID 59681668) is 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate?
The canonical SMILES for 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate is CC(Cl)OC(=O)N1CC/C(=C\c2ccccc2)C(C)C1.
What is the InChIKey of 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate?
The InChIKey is OBALKBIJPSJXLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-12-11-18(16(19)20-13(2)17)9-8-15(12)10-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3/b15-10+.
What are the key properties of 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate?
1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate has a molecular weight of 293.79 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (4E)-4-benzylidene-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59681668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).