N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide

C17H18BrN3O3 — CID 6456952

IUPACN-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1Br
InChIInChI=1S/C17H18BrN3O3/c1-24-15-7-6-12(11-13(15)18)16(22)20-9-4-10-21-17(23)14-5-2-3-8-19-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyODBUQEXYLXJKIS-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.40
Rot. Bonds7

About N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide

N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide (PubChem CID 6456952) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide
PubChem CID6456952
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC NameN-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1Br
InChIInChI=1S/C17H18BrN3O3/c1-24-15-7-6-12(11-13(15)18)16(22)20-9-4-10-21-17(23)14-5-2-3-8-19-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyODBUQEXYLXJKIS-UHFFFAOYSA-N
XLogP2.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide (CID 6456952) is N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide is COc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1Br.
What is the InChIKey of N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide?
The InChIKey is ODBUQEXYLXJKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-24-15-7-6-12(11-13(15)18)16(22)20-9-4-10-21-17(23)14-5-2-3-8-19-14/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide?
N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide has a molecular weight of 392.25 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-4-methoxybenzoyl)amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 6456952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).