[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C17H23ClN2O6 — CID 16513424

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O6/c1-10(2)5-6-19-17(23)20-14(21)9-26-16(22)11-7-12(18)15(25-4)13(8-11)24-3/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20,21,23)
InChIKeyYJMYEQGTSOALHZ-UHFFFAOYSA-N
MW386.83 g/mol
LogP2.39
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 16513424) has the molecular formula C17H23ClN2O6 and a molecular weight of 386.83 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID16513424
Molecular FormulaC17H23ClN2O6
Molecular Weight386.83 g/mol
Exact Mass386.12
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O6/c1-10(2)5-6-19-17(23)20-14(21)9-26-16(22)11-7-12(18)15(25-4)13(8-11)24-3/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20,21,23)
InChIKeyYJMYEQGTSOALHZ-UHFFFAOYSA-N
XLogP2.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362805
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952401
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
3-chloro-4,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 26253252
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614821
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 16513424) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc(Cl)c1OC.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is YJMYEQGTSOALHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O6/c1-10(2)5-6-19-17(23)20-14(21)9-26-16(22)11-7-12(18)15(25-4)13(8-11)24-3/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20,21,23).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 386.83 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 16513424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).