ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C15H21IN3O3+ — CID 8932278

IUPACethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(I)c2)CC1
InChIInChI=1S/C15H20IN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20)/p+1
InChIKeyHWRUAUAYNAJHQK-UHFFFAOYSA-O
MW418.26 g/mol
LogP0.59
Rot. Bonds4

About ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8932278) has the molecular formula C15H21IN3O3+ and a molecular weight of 418.26 g/mol. Its IUPAC name is ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8932278
Molecular FormulaC15H21IN3O3+
Molecular Weight418.26 g/mol
Exact Mass418.06
IUPAC Nameethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(I)c2)CC1
InChIInChI=1S/C15H20IN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20)/p+1
InChIKeyHWRUAUAYNAJHQK-UHFFFAOYSA-O
XLogP0.59
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8545250
ethyl 4-[(3-iodophenyl)carbamoylamino]piperidine-1-carboxylate
CID 5146893
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
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
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
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8932278) is ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(I)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is HWRUAUAYNAJHQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20IN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20)/p+1.
What are the key properties of ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 418.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8932278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).