1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine

C13H26N4 — CID 163493648

IUPAC1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine
SMILESC=CC(C)=NC(=NCNC)NCCCCCC
InChIInChI=1S/C13H26N4/c1-5-7-8-9-10-15-13(16-11-14-4)17-12(3)6-2/h6,14H,2,5,7-11H2,1,3-4H3,(H,15,16)
InChIKeyCOUHOBHGGPMLID-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.34
Rot. Bonds8

About 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine

1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine (PubChem CID 163493648) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine.

Molecular Properties

Compound Name1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine
PubChem CID163493648
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine
SMILESC=CC(C)=NC(=NCNC)NCCCCCC
InChIInChI=1S/C13H26N4/c1-5-7-8-9-10-15-13(16-11-14-4)17-12(3)6-2/h6,14H,2,5,7-11H2,1,3-4H3,(H,15,16)
InChIKeyCOUHOBHGGPMLID-UHFFFAOYSA-N
XLogP2.34
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine?
The IUPAC name of 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine (CID 163493648) is 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine.
What is the SMILES notation for 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine?
The canonical SMILES for 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine is C=CC(C)=NC(=NCNC)NCCCCCC.
What is the InChIKey of 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine?
The InChIKey is COUHOBHGGPMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-5-7-8-9-10-15-13(16-11-14-4)17-12(3)6-2/h6,14H,2,5,7-11H2,1,3-4H3,(H,15,16).
What are the key properties of 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine?
1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine has a molecular weight of 238.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylidene-3-hexyl-2-(methylaminomethyl)guanidine is sourced from PubChem (CID 163493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).