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

C23H23N3O3 — CID 109163056

IUPACmethyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C23H23N3O3/c1-15(2)16-8-11-18(12-9-16)25-21-13-10-17(14-24-21)22(27)26-20-7-5-4-6-19(20)23(28)29-3/h4-15H,1-3H3,(H,24,25)(H,26,27)
InChIKeyJHLGROJWVUHPPQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.99
Rot. Bonds6

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

methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109163056) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109163056
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C23H23N3O3/c1-15(2)16-8-11-18(12-9-16)25-21-13-10-17(14-24-21)22(27)26-20-7-5-4-6-19(20)23(28)29-3/h4-15H,1-3H3,(H,24,25)(H,26,27)
InChIKeyJHLGROJWVUHPPQ-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 2-[[6-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109164458
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
ethyl 2-[[6-(4-ethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162871
methyl 2-[[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109292025
methyl 2-[[5-[(2-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163904
methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163018
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
N-(2-methoxyethyl)-6-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109153038
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207
methyl 2-[[5-[(3-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163985
methyl 2-[[5-(4-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate (CID 109163056) is methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(Nc2ccc(C(C)C)cc2)nc1.
What is the InChIKey of methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is JHLGROJWVUHPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15(2)16-8-11-18(12-9-16)25-21-13-10-17(14-24-21)22(27)26-20-7-5-4-6-19(20)23(28)29-3/h4-15H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 2-[[6-(4-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 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109163056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).