ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate

C23H28ClNO4 — CID 70784822

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2c(O)cccc2OC)CC1
InChIInChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-7-9-18(24)10-8-17)11-13-25(14-12-23)16-19-20(26)5-4-6-21(19)28-2/h4-10,26H,3,11-16H2,1-2H3
InChIKeyDLLAZAXLLFHHOX-UHFFFAOYSA-N
MW417.93 g/mol
LogP4.44
Rot. Bonds7

About ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 70784822) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID70784822
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2c(O)cccc2OC)CC1
InChIInChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-7-9-18(24)10-8-17)11-13-25(14-12-23)16-19-20(26)5-4-6-21(19)28-2/h4-10,26H,3,11-16H2,1-2H3
InChIKeyDLLAZAXLLFHHOX-UHFFFAOYSA-N
XLogP4.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 42377746
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521
ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate
CID 175660837
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate
CID 25488552
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 1-[(2-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25455542
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate (CID 70784822) is ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2c(O)cccc2OC)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is DLLAZAXLLFHHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-7-9-18(24)10-8-17)11-13-25(14-12-23)16-19-20(26)5-4-6-21(19)28-2/h4-10,26H,3,11-16H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 417.93 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 70784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).