methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate

C14H18ClN3O4 — CID 37230322

IUPACmethyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClN3O4/c1-8(2)17-14(21)18-12(19)7-16-9-4-5-11(15)10(6-9)13(20)22-3/h4-6,8,16H,7H2,1-3H3,(H2,17,18,19,21)
InChIKeyWUIATAFMBTUKTO-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate

methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate (PubChem CID 37230322) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
PubChem CID37230322
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Namemethyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClN3O4/c1-8(2)17-14(21)18-12(19)7-16-9-4-5-11(15)10(6-9)13(20)22-3/h4-6,8,16H,7H2,1-3H3,(H2,17,18,19,21)
InChIKeyWUIATAFMBTUKTO-UHFFFAOYSA-N
XLogP1.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
CID 36585588
methyl 2-chloro-5-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 37230634
methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 37230278
methyl 2-chloro-5-[[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37230186
methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
CID 37230490
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
2-(3,5-difluoroanilino)-N-(propan-2-ylcarbamoyl)acetamide
CID 35823872
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
CID 38239611
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
2-chloro-N-(2-methoxyethyl)-4-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]benzamide
CID 55917738

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate (CID 37230322) is methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate is COC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The InChIKey is WUIATAFMBTUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-8(2)17-14(21)18-12(19)7-16-9-4-5-11(15)10(6-9)13(20)22-3/h4-6,8,16H,7H2,1-3H3,(H2,17,18,19,21).
What are the key properties of methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate has a molecular weight of 327.77 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 37230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).