methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

C19H21N3O4 — CID 109102052

IUPACmethyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCCNC(=O)c1cncc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H21N3O4/c1-3-4-8-21-17(23)14-9-15(12-20-11-14)18(24)22-16-7-5-6-13(10-16)19(25)26-2/h5-7,9-12H,3-4,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRJXOCMMJXAZZRO-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.65
Rot. Bonds7

About methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109102052) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109102052
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCCNC(=O)c1cncc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H21N3O4/c1-3-4-8-21-17(23)14-9-15(12-20-11-14)18(24)22-16-7-5-6-13(10-16)19(25)26-2/h5-7,9-12H,3-4,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRJXOCMMJXAZZRO-UHFFFAOYSA-N
XLogP2.65
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.65
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 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
5-N-(3-acetamidophenyl)-3-N-butylpyridine-3,5-dicarboxamide
CID 109102049
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
CID 109104143
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
5-N-(4-bromophenyl)-3-N-butylpyridine-3,5-dicarboxamide
CID 109102031
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (CID 109102052) is methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is CCCCNC(=O)c1cncc(C(=O)Nc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is RJXOCMMJXAZZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-4-8-21-17(23)14-9-15(12-20-11-14)18(24)22-16-7-5-6-13(10-16)19(25)26-2/h5-7,9-12H,3-4,8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109102052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).