methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate

C23H23N3O3 — CID 109163018

IUPACmethyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(C)C)nc2)cc1
InChIInChI=1S/C23H23N3O3/c1-15(2)19-6-4-5-7-20(19)26-21-13-10-17(14-24-21)22(27)25-18-11-8-16(9-12-18)23(28)29-3/h4-15H,1-3H3,(H,24,26)(H,25,27)
InChIKeyBHTSDRJMZJMPLL-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.99
Rot. Bonds6

About methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109163018) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109163018
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(C)C)nc2)cc1
InChIInChI=1S/C23H23N3O3/c1-15(2)19-6-4-5-7-20(19)26-21-13-10-17(14-24-21)22(27)25-18-11-8-16(9-12-18)23(28)29-3/h4-15H,1-3H3,(H,24,26)(H,25,27)
InChIKeyBHTSDRJMZJMPLL-UHFFFAOYSA-N
XLogP4.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(2-methoxyanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163865
4-chloro-N-[6-(2-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017755
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109163021
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030
methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163056
3-chloro-N-[6-(2-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017754
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
6-(2,4-dimethoxyanilino)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109163030
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162688
methyl 4-[[6-(5-chloro-2-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163584

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate (CID 109163018) is methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C(C)C)nc2)cc1.
What is the InChIKey of methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is BHTSDRJMZJMPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15(2)19-6-4-5-7-20(19)26-21-13-10-17(14-24-21)22(27)25-18-11-8-16(9-12-18)23(28)29-3/h4-15H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 389.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109163018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).