methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate

C22H22N4O3 — CID 109237134

IUPACmethyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(N(C)CCc2ccncc2)c1
InChIInChI=1S/C22H22N4O3/c1-26(12-9-16-7-10-23-11-8-16)18-13-17(14-24-15-18)21(27)25-20-6-4-3-5-19(20)22(28)29-2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,25,27)
InChIKeyZITGGAJIBYINNO-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate

methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109237134) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109237134
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(N(C)CCc2ccncc2)c1
InChIInChI=1S/C22H22N4O3/c1-26(12-9-16-7-10-23-11-8-16)18-13-17(14-24-15-18)21(27)25-20-6-4-3-5-19(20)22(28)29-2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,25,27)
InChIKeyZITGGAJIBYINNO-UHFFFAOYSA-N
XLogP3.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-ethylphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237095
N-(4-methoxyphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237121
N-(3-acetylphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237130
N-[4-(dimethylamino)phenyl]-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237137
N-(4-fluorophenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237107
methyl 2-[[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]amino]benzoate
CID 109001431
N-[2-(2-methoxyphenyl)ethyl]-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109236583
5-[methyl(2-pyridin-4-ylethyl)amino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109237100
methyl 2-[[5-(N-ethyl-3-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245916
N-(2-methylpropyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109224772
N-butyl-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109224385
3-N-(2-chlorophenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109106473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate (CID 109237134) is methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cncc(N(C)CCc2ccncc2)c1.
What is the InChIKey of methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is ZITGGAJIBYINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26(12-9-16-7-10-23-11-8-16)18-13-17(14-24-15-18)21(27)25-20-6-4-3-5-19(20)22(28)29-2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate?
methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109237134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).