methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate

C21H18ClN3O3 — CID 109221110

IUPACmethyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)Nc3cccc(Cl)c3C)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-17(22)7-4-8-18(13)25-20(26)19-12-16(9-10-23-19)24-15-6-3-5-14(11-15)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyKXILBGAUBZGUPD-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.83
Rot. Bonds5

About methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate

methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109221110) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109221110
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)Nc3cccc(Cl)c3C)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-17(22)7-4-8-18(13)25-20(26)19-12-16(9-10-23-19)24-15-6-3-5-14(11-15)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyKXILBGAUBZGUPD-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

Analyze methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219979
methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109201433
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109221115
methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358350
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109221110) is methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(C(=O)Nc3cccc(Cl)c3C)c2)c1.
What is the InChIKey of methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is KXILBGAUBZGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-17(22)7-4-8-18(13)25-20(26)19-12-16(9-10-23-19)24-15-6-3-5-14(11-15)21(27)28-2/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
methyl 3-[[2-[(3-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 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).