ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate

C14H19Cl2N2O2+ — CID 6942868

IUPACethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3/p+1
InChIKeyLRQYTNSTQVWUOX-UHFFFAOYSA-O
MW318.22 g/mol
LogP1.85
Rot. Bonds3

About ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate (PubChem CID 6942868) has the molecular formula C14H19Cl2N2O2+ and a molecular weight of 318.22 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
PubChem CID6942868
Molecular FormulaC14H19Cl2N2O2+
Molecular Weight318.22 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3/p+1
InChIKeyLRQYTNSTQVWUOX-UHFFFAOYSA-O
XLogP1.85
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 2235088
ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
CID 7220126
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate (CID 6942868) is ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is LRQYTNSTQVWUOX-UHFFFAOYSA-O. 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)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3/p+1.
What are the key properties of ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 318.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6942868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).