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

C17H25BrN3O3+ — CID 4755803

IUPACethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-4-5-15(18)13(2)12-14/h4-5,12H,3,6-11H2,1-2H3,(H,19,22)/p+1
InChIKeyDWEWFSCXMVTBNF-UHFFFAOYSA-O
MW399.31 g/mol
LogP1.44
Rot. Bonds5

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

ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 4755803) has the molecular formula C17H25BrN3O3+ and a molecular weight of 399.31 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID4755803
Molecular FormulaC17H25BrN3O3+
Molecular Weight399.31 g/mol
Exact Mass398.11
IUPAC Nameethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-4-5-15(18)13(2)12-14/h4-5,12H,3,6-11H2,1-2H3,(H,19,22)/p+1
InChIKeyDWEWFSCXMVTBNF-UHFFFAOYSA-O
XLogP1.44
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531774
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
N-(3,4-dimethylphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 3421987
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 4755803) is ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is DWEWFSCXMVTBNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-4-5-15(18)13(2)12-14/h4-5,12H,3,6-11H2,1-2H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 399.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 4755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).