ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate

C17H24ClNO2 — CID 25381295

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC)CC1
InChIInChI=1S/C17H24ClNO2/c1-3-19-11-9-17(10-12-19,16(20)21-4-2)13-14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyPCMJZIOPYOCNDX-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate (PubChem CID 25381295) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate
PubChem CID25381295
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC)CC1
InChIInChI=1S/C17H24ClNO2/c1-3-19-11-9-17(10-12-19,16(20)21-4-2)13-14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyPCMJZIOPYOCNDX-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate (CID 25381295) is ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate?
The InChIKey is PCMJZIOPYOCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-3-19-11-9-17(10-12-19,16(20)21-4-2)13-14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate is sourced from PubChem (CID 25381295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).