N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide

C17H19N5O — CID 136574494

IUPACN-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNc2nnccc2C#N)cc1
InChIInChI=1S/C17H19N5O/c1-2-3-9-19-17(23)14-6-4-13(5-7-14)12-20-16-15(11-18)8-10-21-22-16/h4-8,10H,2-3,9,12H2,1H3,(H,19,23)(H,20,22)
InChIKeyWQEZGZDACBIZOR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.49
Rot. Bonds7

About N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide

N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide (PubChem CID 136574494) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide
PubChem CID136574494
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNc2nnccc2C#N)cc1
InChIInChI=1S/C17H19N5O/c1-2-3-9-19-17(23)14-6-4-13(5-7-14)12-20-16-15(11-18)8-10-21-22-16/h4-8,10H,2-3,9,12H2,1H3,(H,19,23)(H,20,22)
InChIKeyWQEZGZDACBIZOR-UHFFFAOYSA-N
XLogP2.49
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.49
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

4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
2-[(4-cyanopyridazin-3-yl)amino]-N-propylacetamide
CID 80509456
4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
3-[(2-ethylphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509735
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
CID 80508044
N-butylpyridine-4-carboxamide
CID 5030535
4-cyano-N-decylbenzamide
CID 14179073
3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80510325
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyridazine-4-carbonitrile
CID 105357834
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide (CID 136574494) is N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide is CCCCNC(=O)c1ccc(CNc2nnccc2C#N)cc1.
What is the InChIKey of N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide?
The InChIKey is WQEZGZDACBIZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-3-9-19-17(23)14-6-4-13(5-7-14)12-20-16-15(11-18)8-10-21-22-16/h4-8,10H,2-3,9,12H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide?
N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide has a molecular weight of 309.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzamide is sourced from PubChem (CID 136574494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).