ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

C24H30ClNO4 — CID 70701251

IUPACethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyDHZPVOBOBOZKRK-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.96
Rot. Bonds9

About ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 70701251) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID70701251
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Nameethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyDHZPVOBOBOZKRK-UHFFFAOYSA-N
XLogP4.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701245
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42382034
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42567082
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 70701251) is ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is DHZPVOBOBOZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3.
What are the key properties of ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 431.96 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 70701251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).