ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate

C15H22ClN2O2+ — CID 3030267

IUPACethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](C)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN2O2/c1-3-20-15(19)17-8-10-18(2,11-9-17)12-13-6-4-5-7-14(13)16/h4-7H,3,8-12H2,1-2H3/q+1
InChIKeyZQJMKBONHCJXNL-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.76
Rot. Bonds3

About ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 3030267) has the molecular formula C15H22ClN2O2+ and a molecular weight of 297.81 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate
PubChem CID3030267
Molecular FormulaC15H22ClN2O2+
Molecular Weight297.81 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](C)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN2O2/c1-3-20-15(19)17-8-10-18(2,11-9-17)12-13-6-4-5-7-14(13)16/h4-7H,3,8-12H2,1-2H3/q+1
InChIKeyZQJMKBONHCJXNL-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide
CID 156599384
ethyl 4-[1-(2-chlorophenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate
CID 110675422
(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8542384
ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 45217803
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CID 694651
ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 167801942
(2,3-dichlorophenyl)methyl 4-ethylpiperazine-1-carboxylate
CID 91805200
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 4-[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]piperidine-1-carboxylate
CID 28769517
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate (CID 3030267) is ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[N+](C)(Cc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate?
The InChIKey is ZQJMKBONHCJXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN2O2/c1-3-20-15(19)17-8-10-18(2,11-9-17)12-13-6-4-5-7-14(13)16/h4-7H,3,8-12H2,1-2H3/q+1.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 297.81 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 3030267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).