2-butyl-1-(3-methylquinoxalin-2-yl)guanidine

C14H19N5 — CID 12785700

IUPAC2-butyl-1-(3-methylquinoxalin-2-yl)guanidine
SMILESCCCC/N=C(\N)Nc1nc2ccccc2nc1C
InChIInChI=1S/C14H19N5/c1-3-4-9-16-14(15)19-13-10(2)17-11-7-5-6-8-12(11)18-13/h5-8H,3-4,9H2,1-2H3,(H3,15,16,18,19)
InChIKeyKWKXMDLCBBVYLO-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.46
Rot. Bonds4

About 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine

2-butyl-1-(3-methylquinoxalin-2-yl)guanidine (PubChem CID 12785700) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine.

Molecular Properties

Compound Name2-butyl-1-(3-methylquinoxalin-2-yl)guanidine
PubChem CID12785700
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-butyl-1-(3-methylquinoxalin-2-yl)guanidine
SMILESCCCC/N=C(\N)Nc1nc2ccccc2nc1C
InChIInChI=1S/C14H19N5/c1-3-4-9-16-14(15)19-13-10(2)17-11-7-5-6-8-12(11)18-13/h5-8H,3-4,9H2,1-2H3,(H3,15,16,18,19)
InChIKeyKWKXMDLCBBVYLO-UHFFFAOYSA-N
XLogP2.46
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine?
The IUPAC name of 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine (CID 12785700) is 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine.
What is the SMILES notation for 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine?
The canonical SMILES for 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine is CCCC/N=C(\N)Nc1nc2ccccc2nc1C.
What is the InChIKey of 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine?
The InChIKey is KWKXMDLCBBVYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-3-4-9-16-14(15)19-13-10(2)17-11-7-5-6-8-12(11)18-13/h5-8H,3-4,9H2,1-2H3,(H3,15,16,18,19).
What are the key properties of 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine?
2-butyl-1-(3-methylquinoxalin-2-yl)guanidine has a molecular weight of 257.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3-methylquinoxalin-2-yl)guanidine is sourced from PubChem (CID 12785700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).