methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate

C18H21N3O3 — CID 109180957

IUPACmethyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
SMILESCCCCNc1ccc(C(=O)Nc2ccccc2C(=O)OC)nc1
InChIInChI=1S/C18H21N3O3/c1-3-4-11-19-13-9-10-16(20-12-13)17(22)21-15-8-6-5-7-14(15)18(23)24-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyOHQVILWISVSNLS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate

methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109180957) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109180957
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
SMILESCCCCNc1ccc(C(=O)Nc2ccccc2C(=O)OC)nc1
InChIInChI=1S/C18H21N3O3/c1-3-4-11-19-13-9-10-16(20-12-13)17(22)21-15-8-6-5-7-14(15)18(23)24-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyOHQVILWISVSNLS-UHFFFAOYSA-N
XLogP3.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-[3-(dimethylamino)propylamino]pyridine-2-carbonyl]amino]benzoate
CID 109186207
ethyl 2-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195914
methyl 2-[[5-(butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109272677
5-(butylamino)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109180924
ethyl 2-[[5-(2-methoxyethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109184186
methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109180960
methyl 2-[[5-(2-methoxyanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199740
N-(2-methoxyphenyl)-5-(propylamino)pyridine-2-carboxamide
CID 109179366
methyl 4-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195883
5-(butylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109180980
methyl 2-[[5-(4-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292564
5-(butylamino)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109180928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate (CID 109180957) is methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate is CCCCNc1ccc(C(=O)Nc2ccccc2C(=O)OC)nc1.
What is the InChIKey of methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is OHQVILWISVSNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-4-11-19-13-9-10-16(20-12-13)17(22)21-15-8-6-5-7-14(15)18(23)24-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate?
methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109180957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).