methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate

C13H18ClN3O3 — CID 108988233

IUPACmethyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCN(C)C)c1
InChIInChI=1S/C13H18ClN3O3/c1-17(2)7-6-15-13(19)16-11-8-9(12(18)20-3)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyRJIPLNJUDCUFFE-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.81
Rot. Bonds5

About methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate

methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate (PubChem CID 108988233) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
PubChem CID108988233
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCN(C)C)c1
InChIInChI=1S/C13H18ClN3O3/c1-17(2)7-6-15-13(19)16-11-8-9(12(18)20-3)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyRJIPLNJUDCUFFE-UHFFFAOYSA-N
XLogP1.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960305
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108973530
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109133766
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112973218
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112972143
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate (CID 108988233) is methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCCN(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate?
The InChIKey is RJIPLNJUDCUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-17(2)7-6-15-13(19)16-11-8-9(12(18)20-3)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H2,15,16,19).
What are the key properties of methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate has a molecular weight of 299.76 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 108988233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).