ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C16H22Cl2N3O3+ — CID 2654222

IUPACethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-3-24-16(23)21-8-6-20(7-9-21)10-13(22)19-15-12(17)5-4-11(2)14(15)18/h4-5H,3,6-10H2,1-2H3,(H,19,22)/p+1
InChIKeyIGBMSOWZODCUNC-UHFFFAOYSA-O
MW375.28 g/mol
LogP1.60
Rot. Bonds4

About ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 2654222) has the molecular formula C16H22Cl2N3O3+ and a molecular weight of 375.28 g/mol. Its IUPAC name is ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID2654222
Molecular FormulaC16H22Cl2N3O3+
Molecular Weight375.28 g/mol
Exact Mass374.10
IUPAC Nameethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-3-24-16(23)21-8-6-20(7-9-21)10-13(22)19-15-12(17)5-4-11(2)14(15)18/h4-5H,3,6-10H2,1-2H3,(H,19,22)/p+1
InChIKeyIGBMSOWZODCUNC-UHFFFAOYSA-O
XLogP1.60
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
N-(2,6-dichloro-3-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930472
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931481
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 2654222) is ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1.
What is the InChIKey of ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is IGBMSOWZODCUNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2N3O3/c1-3-24-16(23)21-8-6-20(7-9-21)10-13(22)19-15-12(17)5-4-11(2)14(15)18/h4-5H,3,6-10H2,1-2H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 375.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 2654222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).