methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate

C21H18ClN3O3 — CID 109221157

IUPACmethyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-7-8-14(22)11-18(13)25-20(26)19-12-15(9-10-23-19)24-17-6-4-3-5-16(17)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyXWMUZHKCIOTYJX-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate

methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109221157) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109221157
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-7-8-14(22)11-18(13)25-20(26)19-12-15(9-10-23-19)24-17-6-4-3-5-16(17)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyXWMUZHKCIOTYJX-UHFFFAOYSA-N
XLogP4.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221037
methyl 3-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
ethyl 2-[[2-[(2,5-dimethylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109219823
methyl 2-[[2-[(2-ethyl-6-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220370
4-(5-chloro-2-methylanilino)-N-(2-cyanophenyl)pyridine-2-carboxamide
CID 109221189
N-(4-chloro-2-methylphenyl)-4-(2-methoxyanilino)pyridine-2-carboxamide
CID 109221193
ethyl 2-[[2-[(2-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220888
methyl 2-[[4-(4-fluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220818
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-methylanilino)pyridine-2-carboxamide
CID 109219056
methyl 2-[[4-[(2-methylphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 109091033
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109221157) is methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(C(=O)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is XWMUZHKCIOTYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-7-8-14(22)11-18(13)25-20(26)19-12-15(9-10-23-19)24-17-6-4-3-5-16(17)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 395.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109221157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).