ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane

C43H62I3N4O13- — CID 159040048

IUPACethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane
SMILESCCCCOn1c(=O)c(C(=O)NCC(=O)OCC)c(O)c2ccccc21.CCCCOn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.CCI.CCI.CCOC(=O)CC[I-]N
InChIInChI=1S/C18H22N2O6.C16H19NO5.C5H11INO2.2C2H5I/c1-3-5-10-26-20-13-9-7-6-8-12(13)16(22)15(18(20)24)17(23)19-11-14(21)25-4-2;1-3-5-10-22-17-12-9-7-6-8-11(12)14(18)13(15(17)19)16(20)21-4-2;1-2-9-5(8)3-4-6-7;2*1-2-3/h6-9,22H,3-5,10-11H2,1-2H3,(H,19,23);6-9,18H,3-5,10H2,1-2H3;2-4,7H2,1H3;2*2H2,1H3/q;;-1;;
InChIKeyBTJSUFRPRPYWCC-UHFFFAOYSA-N
MW1223.70 g/mol
LogP3.13
Rot. Bonds18

About ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane

ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane (PubChem CID 159040048) has the molecular formula C43H62I3N4O13- and a molecular weight of 1223.70 g/mol. Its IUPAC name is ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane.

Molecular Properties

Compound Nameethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane
PubChem CID159040048
Molecular FormulaC43H62I3N4O13-
Molecular Weight1223.70 g/mol
Exact Mass1223.15
IUPAC Nameethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane
SMILESCCCCOn1c(=O)c(C(=O)NCC(=O)OCC)c(O)c2ccccc21.CCCCOn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.CCI.CCI.CCOC(=O)CC[I-]N
InChIInChI=1S/C18H22N2O6.C16H19NO5.C5H11INO2.2C2H5I/c1-3-5-10-26-20-13-9-7-6-8-12(13)16(22)15(18(20)24)17(23)19-11-14(21)25-4-2;1-3-5-10-22-17-12-9-7-6-8-11(12)14(18)13(15(17)19)16(20)21-4-2;1-2-9-5(8)3-4-6-7;2*1-2-3/h6-9,22H,3-5,10-11H2,1-2H3,(H,19,23);6-9,18H,3-5,10H2,1-2H3;2-4,7H2,1H3;2*2H2,1H3/q;;-1;;
InChIKeyBTJSUFRPRPYWCC-UHFFFAOYSA-N
XLogP3.13
TPSA236.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.70
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane?
The IUPAC name of ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane (CID 159040048) is ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane.
What is the SMILES notation for ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane?
The canonical SMILES for ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane is CCCCOn1c(=O)c(C(=O)NCC(=O)OCC)c(O)c2ccccc21.CCCCOn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.CCI.CCI.CCOC(=O)CC[I-]N.
What is the InChIKey of ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane?
The InChIKey is BTJSUFRPRPYWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6.C16H19NO5.C5H11INO2.2C2H5I/c1-3-5-10-26-20-13-9-7-6-8-12(13)16(22)15(18(20)24)17(23)19-11-14(21)25-4-2;1-3-5-10-22-17-12-9-7-6-8-11(12)14(18)13(15(17)19)16(20)21-4-2;1-2-9-5(8)3-4-6-7;2*1-2-3/h6-9,22H,3-5,10-11H2,1-2H3,(H,19,23);6-9,18H,3-5,10H2,1-2H3;2-4,7H2,1H3;2*2H2,1H3/q;;-1;;.
What are the key properties of ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane?
ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane has a molecular weight of 1223.70 g/mol, XLogP of 3.13, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane is sourced from PubChem (CID 159040048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).