methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate

C21H18ClN3O4 — CID 71248936

IUPACmethyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)ccn1
InChIInChI=1S/C21H18ClN3O4/c1-13-11-15(5-8-18(13)22)25-21(27)24-14-3-6-16(7-4-14)29-17-9-10-23-19(12-17)20(26)28-2/h3-12H,1-2H3,(H2,24,25,27)
InChIKeyVJGINCXJEVWPQC-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.27
Rot. Bonds5

About methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate

methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 71248936) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
PubChem CID71248936
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Namemethyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)ccn1
InChIInChI=1S/C21H18ClN3O4/c1-13-11-15(5-8-18(13)22)25-21(27)24-14-3-6-16(7-4-14)29-17-9-10-23-19(12-17)20(26)28-2/h3-12H,1-2H3,(H2,24,25,27)
InChIKeyVJGINCXJEVWPQC-UHFFFAOYSA-N
XLogP5.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide
CID 91398300
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;4-chloro-2-methylpyridine
CID 161167639
4-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 139036241
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 89041396
4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 159662523
4-(4-aminophenoxy)-N-(trideuteriomethyl)pyridine-2-carboxamide;1-chloro-4-isocyanato-2-methylbenzene;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;triiodovanadium
CID 162059136
methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate
CID 168979744
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
1-(4-chloro-3-fluorophenyl)-3-[4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 143782858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 71248936) is methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate is COC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)ccn1.
What is the InChIKey of methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The InChIKey is VJGINCXJEVWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-11-15(5-8-18(13)22)25-21(27)24-14-3-6-16(7-4-14)29-17-9-10-23-19(12-17)20(26)28-2/h3-12H,1-2H3,(H2,24,25,27).
What are the key properties of methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 71248936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).