methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate

C18H21N3O3 — CID 109165776

IUPACmethyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1
InChIInChI=1S/C18H21N3O3/c1-12(2)11-20-16-10-14(8-9-19-16)17(22)21-15-6-4-13(5-7-15)18(23)24-3/h4-10,12H,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYYSHLZBYZUVNKB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.19
Rot. Bonds6

About methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate

methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109165776) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109165776
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1
InChIInChI=1S/C18H21N3O3/c1-12(2)11-20-16-10-14(8-9-19-16)17(22)21-15-6-4-13(5-7-15)18(23)24-3/h4-10,12H,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYYSHLZBYZUVNKB-UHFFFAOYSA-N
XLogP3.19
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165944
methyl 4-[(2-fluoropyridine-4-carbonyl)amino]benzoate
CID 61292895
N-(4-tert-butylphenyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109175256
methyl 4-[[2-(2,6-difluoroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109178658
2-(3-methoxypropylamino)-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 109167231
N-(4-acetylphenyl)-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167267
methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165860
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250
2-(ethylamino)-N-(4-iodophenyl)pyridine-4-carboxamide
CID 62166650
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate (CID 109165776) is methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is YYSHLZBYZUVNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)11-20-16-10-14(8-9-19-16)17(22)21-15-6-4-13(5-7-15)18(23)24-3/h4-10,12H,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109165776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).