methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate

C18H21N3O3 — CID 113035380

IUPACmethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)C(C)(C)C)nc2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)17(23)21-15-10-9-14(11-19-15)20-13-7-5-12(6-8-13)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23)
InChIKeyZVGXOSNFMIRNSR-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate

methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate (PubChem CID 113035380) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate
PubChem CID113035380
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)C(C)(C)C)nc2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)17(23)21-15-10-9-14(11-19-15)20-13-7-5-12(6-8-13)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23)
InChIKeyZVGXOSNFMIRNSR-UHFFFAOYSA-N
XLogP3.60
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(6-benzamido-3-pyridinyl)amino]benzoate
CID 113035384
N-[5-(3,4-dimethoxyanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113034745
methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
CID 113035396
methyl 4-[[6-(dimethylsulfamoylamino)-3-pyridinyl]amino]benzoate
CID 113035429
N-[5-(2,6-difluoroanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113037485
N-[5-(2,4-dimethoxyanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113034682
methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
CID 113020725
methyl 4-[[5-(ethoxycarbonylamino)-2-pyridinyl]amino]benzoate
CID 113020771
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978
2,2-dimethyl-N-[6-(propanoylamino)-3-pyridinyl]propanamide
CID 1452729
N-(5-tert-butyl-2-pyridinyl)-2,2-dimethylpropanamide
CID 58417149

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate (CID 113035380) is methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(NC(=O)C(C)(C)C)nc2)cc1.
What is the InChIKey of methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate?
The InChIKey is ZVGXOSNFMIRNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)17(23)21-15-10-9-14(11-19-15)20-13-7-5-12(6-8-13)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23).
What are the key properties of methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate?
methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113035380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).