methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate

C21H17N3O5 — CID 109245974

IUPACmethyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H17N3O5/c1-27-21(26)13-2-4-15(5-3-13)23-17-8-14(10-22-11-17)20(25)24-16-6-7-18-19(9-16)29-12-28-18/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeyFYTCWDLASXVVIM-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate

methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109245974) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109245974
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H17N3O5/c1-27-21(26)13-2-4-15(5-3-13)23-17-8-14(10-22-11-17)20(25)24-16-6-7-18-19(9-16)29-12-28-18/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeyFYTCWDLASXVVIM-UHFFFAOYSA-N
XLogP3.59
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(3-methoxyanilino)pyridine-3-carboxamide
CID 109245269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109245363
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyanilino)pyridine-3-carboxamide
CID 109245661
5-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-methylphenyl)pyridine-3-carboxamide
CID 109245515
N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109243805
N-(1,3-benzodioxol-5-yl)-5-(2,4-difluoroanilino)pyridine-3-carboxamide
CID 109246164
N-(1,3-benzodioxol-5-yl)-5-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109229419
N-(1,3-benzodioxol-5-yl)-5-(butan-2-ylamino)pyridine-3-carboxamide
CID 109225469
5-(1,3-benzodioxol-5-ylamino)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109243265
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 109243048
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
5-(1,3-benzodioxol-5-ylamino)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 109245401

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109245974) is methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is FYTCWDLASXVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-27-21(26)13-2-4-15(5-3-13)23-17-8-14(10-22-11-17)20(25)24-16-6-7-18-19(9-16)29-12-28-18/h2-11,23H,12H2,1H3,(H,24,25).
What are the key properties of methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 391.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109245974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).