[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate

C17H18ClIN2O4 — CID 42971775

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCC(C)NC(=O)COC(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C17H18ClIN2O4/c1-3-10(2)21-14(22)8-24-15(23)9-25-17-13(19)7-12(18)11-5-4-6-20-16(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyWJGMBFWOAXBMHT-UHFFFAOYSA-N
MW476.70 g/mol
LogP3.33
Rot. Bonds7

About [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate

[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate (PubChem CID 42971775) has the molecular formula C17H18ClIN2O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
PubChem CID42971775
Molecular FormulaC17H18ClIN2O4
Molecular Weight476.70 g/mol
Exact Mass476.00
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
SMILESCCC(C)NC(=O)COC(=O)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C17H18ClIN2O4/c1-3-10(2)21-14(22)8-24-15(23)9-25-17-13(19)7-12(18)11-5-4-6-20-16(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyWJGMBFWOAXBMHT-UHFFFAOYSA-N
XLogP3.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate with MolForge

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Related Compounds

butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
[2-(2-fluorophenyl)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 29343696
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
CID 97201598
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
N-butan-2-yl-2-[(5-chloroquinolin-8-yl)amino]acetamide
CID 116783982
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(3-fluorophenyl)acetamide
CID 24578666
2-(8-aminoquinolin-5-yl)oxy-N-butan-2-ylacetamide
CID 116524797

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate (CID 42971775) is [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate is CCC(C)NC(=O)COC(=O)COc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
The InChIKey is WJGMBFWOAXBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClIN2O4/c1-3-10(2)21-14(22)8-24-15(23)9-25-17-13(19)7-12(18)11-5-4-6-20-16(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate has a molecular weight of 476.70 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate is sourced from PubChem (CID 42971775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).