4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide

C17H18BrN5O — CID 133275190

IUPAC4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide
SMILESCc1nnc(NCCCNC(=O)c2ccc(Br)cc2)c(C#N)c1C
InChIInChI=1S/C17H18BrN5O/c1-11-12(2)22-23-16(15(11)10-19)20-8-3-9-21-17(24)13-4-6-14(18)7-5-13/h4-7H,3,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJBYGRGALTIXDTI-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.96
Rot. Bonds6

About 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide

4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide (PubChem CID 133275190) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide
PubChem CID133275190
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide
SMILESCc1nnc(NCCCNC(=O)c2ccc(Br)cc2)c(C#N)c1C
InChIInChI=1S/C17H18BrN5O/c1-11-12(2)22-23-16(15(11)10-19)20-8-3-9-21-17(24)13-4-6-14(18)7-5-13/h4-7H,3,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJBYGRGALTIXDTI-UHFFFAOYSA-N
XLogP2.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.96
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-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-hexadecylbenzamide
CID 54791037
3-[[4-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 107232346
ethyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetate
CID 61097642
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
CID 133275173
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
5,6-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]pyridazine-4-carbonitrile
CID 133459266
5,6-dimethyl-3-(2,3,3-trimethylbutylamino)pyridazine-4-carbonitrile
CID 78966585
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide (CID 133275190) is 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide is Cc1nnc(NCCCNC(=O)c2ccc(Br)cc2)c(C#N)c1C.
What is the InChIKey of 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide?
The InChIKey is JBYGRGALTIXDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-11-12(2)22-23-16(15(11)10-19)20-8-3-9-21-17(24)13-4-6-14(18)7-5-13/h4-7H,3,8-9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide?
4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide has a molecular weight of 388.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide is sourced from PubChem (CID 133275190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).