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

C16H23BrN3O3+ — CID 4755792

IUPACethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1
InChIKeyBCALQUIAKYQNTC-UHFFFAOYSA-O
MW385.28 g/mol
LogP1.13
Rot. Bonds5

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

ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 4755792) has the molecular formula C16H23BrN3O3+ and a molecular weight of 385.28 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID4755792
Molecular FormulaC16H23BrN3O3+
Molecular Weight385.28 g/mol
Exact Mass384.09
IUPAC Nameethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1
InChIKeyBCALQUIAKYQNTC-UHFFFAOYSA-O
XLogP1.13
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
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-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 2235088
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 6941596
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
N-(4-bromophenyl)-2-[4-(piperidine-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 6958762
N-(4-methylphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 4678806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 4755792) is ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is BCALQUIAKYQNTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 385.28 g/mol, XLogP of 1.13, 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-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 4755792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).