ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate

C14H18Cl2N2O2 — CID 782680

IUPACethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyFOXNMJQKRRNVIW-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.27
Rot. Bonds3

About ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 782680) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID782680
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyFOXNMJQKRRNVIW-UHFFFAOYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71657082
Ethyl 4-(2-chlorobenzyl)-1-piperazinecarboxylate
CID 782725
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-N-pentylacetamide
CID 145979035
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-N-propylacetamide
CID 145983669
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-N-ethylacetamide
CID 145984605
N-(cyclohexylmethyl)-N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 145987717
N-butyl-N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 145989993
N-(2,4-dichlorobenzyl)-2-oxo-2-(1-piperidinyl)acetamide
CID 2194492
1-Carboethoxy-4-(4-chlorobenzyl)piperazine
CID 783165
Piperazine, 1-butyryl-4-(o-chlorobenzyl)-, hydrochloride
CID 205268
Piperazine, 1-acetyl-4-(o-chlorobenzyl)-, hydrochloride
CID 205877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate (CID 782680) is ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is FOXNMJQKRRNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 782680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).