methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

C20H22ClN3O4 — CID 70160096

IUPACmethyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(C(=O)OC)ccc(Cl)c1C
InChIInChI=1S/C20H22ClN3O4/c1-5-10-22-19(26)17-13(7-6-11(2)23-17)18(25)24-16-12(3)15(21)9-8-14(16)20(27)28-4/h6-9H,5,10H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyRMTHRKHNECCYHE-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 70160096) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID70160096
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Namemethyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(C(=O)OC)ccc(Cl)c1C
InChIInChI=1S/C20H22ClN3O4/c1-5-10-22-19(26)17-13(7-6-11(2)23-17)18(25)24-16-12(3)15(21)9-8-14(16)20(27)28-4/h6-9H,5,10H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyRMTHRKHNECCYHE-UHFFFAOYSA-N
XLogP3.53
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (CID 70160096) is methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is CCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(C(=O)OC)ccc(Cl)c1C.
What is the InChIKey of methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is RMTHRKHNECCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-5-10-22-19(26)17-13(7-6-11(2)23-17)18(25)24-16-12(3)15(21)9-8-14(16)20(27)28-4/h6-9H,5,10H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 403.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methyl-2-[[6-methyl-2-(propylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 70160096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).