4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide

C16H18BrN3O — CID 113023973

IUPAC4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide
SMILESCCCCNc1ccc(NC(=O)c2ccc(Br)cc2)nc1
InChIInChI=1S/C16H18BrN3O/c1-2-3-10-18-14-8-9-15(19-11-14)20-16(21)12-4-6-13(17)7-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyAPDXAZYIWQMVSB-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.31
Rot. Bonds6

About 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide

4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide (PubChem CID 113023973) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide
PubChem CID113023973
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide
SMILESCCCCNc1ccc(NC(=O)c2ccc(Br)cc2)nc1
InChIInChI=1S/C16H18BrN3O/c1-2-3-10-18-14-8-9-15(19-11-14)20-16(21)12-4-6-13(17)7-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyAPDXAZYIWQMVSB-UHFFFAOYSA-N
XLogP4.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.31
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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Related Compounds

4-bromo-N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]benzamide
CID 113025721
4-chloro-N-[5-(pentylamino)-2-pyridinyl]benzamide
CID 113030423
4-methyl-N-[5-(propylamino)-2-pyridinyl]benzamide
CID 113023427
3,4-dichloro-N-[5-(pentylamino)-2-pyridinyl]benzamide
CID 113030403
N-[5-(butylamino)-2-pyridinyl]-3-methylbenzamide
CID 113023966
4-N-(4-bromophenyl)-1-N-butylbenzene-1,4-dicarboxamide
CID 109043765
N-[6-(butylamino)-3-pyridinyl]-3,4-dimethylbenzamide
CID 113009468
N-[5-(butylamino)-2-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 113023990
N-(4-bromophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263792
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
N-[6-(butylamino)-3-pyridinyl]acetamide
CID 113009439
4-bromo-N-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]benzamide
CID 28902646

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide?
The IUPAC name of 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide (CID 113023973) is 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide is CCCCNc1ccc(NC(=O)c2ccc(Br)cc2)nc1.
What is the InChIKey of 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide?
The InChIKey is APDXAZYIWQMVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-2-3-10-18-14-8-9-15(19-11-14)20-16(21)12-4-6-13(17)7-5-12/h4-9,11,18H,2-3,10H2,1H3,(H,19,20,21).
What are the key properties of 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide?
4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide has a molecular weight of 348.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide is sourced from PubChem (CID 113023973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).