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

C16H16BrN3O2 — CID 2988158

IUPACN-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O2/c17-13-7-5-12(6-8-13)15(21)19-10-3-11-20-16(22)14-4-1-2-9-18-14/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)
InChIKeyPXFQMXLPEMANMF-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.39
Rot. Bonds6

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

N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide (PubChem CID 2988158) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide
PubChem CID2988158
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC NameN-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O2/c17-13-7-5-12(6-8-13)15(21)19-10-3-11-20-16(22)14-4-1-2-9-18-14/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)
InChIKeyPXFQMXLPEMANMF-UHFFFAOYSA-N
XLogP2.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide (CID 2988158) is N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide is O=C(NCCCNC(=O)c1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide?
The InChIKey is PXFQMXLPEMANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-13-7-5-12(6-8-13)15(21)19-10-3-11-20-16(22)14-4-1-2-9-18-14/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22).
What are the key properties of N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide?
N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide has a molecular weight of 362.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromobenzoyl)amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 2988158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).