methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate

C18H20Cl2N4O2 — CID 167951646

IUPACmethyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H20Cl2N4O2/c1-26-18(25)16-17(22-6-5-21-16)24-10-8-23(9-11-24)7-4-13-2-3-14(19)15(20)12-13/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyGJVAIOIXOIXZCL-UHFFFAOYSA-N
MW395.29 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate

methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 167951646) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID167951646
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H20Cl2N4O2/c1-26-18(25)16-17(22-6-5-21-16)24-10-8-23(9-11-24)7-4-13-2-3-14(19)15(20)12-13/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyGJVAIOIXOIXZCL-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
1-[2-(3,4-dichlorophenyl)ethyl]-4-(3-fluoropropyl)piperazine
CID 594236
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
1-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 136518974
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
2-(3,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575166
6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
CID 123944299
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
CID 159758487
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 119994229
methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17349243

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate (CID 167951646) is methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nccnc1N1CCN(CCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is GJVAIOIXOIXZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-26-18(25)16-17(22-6-5-21-16)24-10-8-23(9-11-24)7-4-13-2-3-14(19)15(20)12-13/h2-3,5-6,12H,4,7-11H2,1H3.
What are the key properties of methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 395.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 167951646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).