ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate

C16H22ClN2O3+ — CID 2235088

IUPACethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3/p+1
InChIKeyLFDWIOMUOCSKOM-UHFFFAOYSA-O
MW325.82 g/mol
LogP1.27
Rot. Bonds5

About ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 2235088) has the molecular formula C16H22ClN2O3+ and a molecular weight of 325.82 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID2235088
Molecular FormulaC16H22ClN2O3+
Molecular Weight325.82 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3/p+1
InChIKeyLFDWIOMUOCSKOM-UHFFFAOYSA-O
XLogP1.27
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
CID 108874727
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 2235088) is ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is LFDWIOMUOCSKOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN2O3/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3/p+1.
What are the key properties of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 2235088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).