2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine

C16H32N6 — CID 45266946

IUPAC2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine
SMILESCC(C)=CC/N=C(\N)NCCCCN/C(N)=N/CC=C(C)C
InChIInChI=1S/C16H32N6/c1-13(2)7-11-21-15(17)19-9-5-6-10-20-16(18)22-12-8-14(3)4/h7-8H,5-6,9-12H2,1-4H3,(H3,17,19,21)(H3,18,20,22)
InChIKeyOYAVKOOKXIIYLX-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.51
Rot. Bonds9

About 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine

2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine (PubChem CID 45266946) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine
PubChem CID45266946
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine
SMILESCC(C)=CC/N=C(\N)NCCCCN/C(N)=N/CC=C(C)C
InChIInChI=1S/C16H32N6/c1-13(2)7-11-21-15(17)19-9-5-6-10-20-16(18)22-12-8-14(3)4/h7-8H,5-6,9-12H2,1-4H3,(H3,17,19,21)(H3,18,20,22)
InChIKeyOYAVKOOKXIIYLX-UHFFFAOYSA-N
XLogP1.51
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.51
H-Bond Donors ≤ 54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine?
The IUPAC name of 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine (CID 45266946) is 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine?
The canonical SMILES for 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine is CC(C)=CC/N=C(\N)NCCCCN/C(N)=N/CC=C(C)C.
What is the InChIKey of 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine?
The InChIKey is OYAVKOOKXIIYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-13(2)7-11-21-15(17)19-9-5-6-10-20-16(18)22-12-8-14(3)4/h7-8H,5-6,9-12H2,1-4H3,(H3,17,19,21)(H3,18,20,22).
What are the key properties of 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine?
2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine has a molecular weight of 308.47 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-1-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]guanidine is sourced from PubChem (CID 45266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).