1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine

C19H30N6O2 — CID 155371519

IUPAC1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCC/C(=C\C(=C/C(C)OC)N/C(=N/CCCn1cncc1C)NC#N)OC
InChIInChI=1S/C19H30N6O2/c1-6-18(27-5)11-17(10-16(3)26-4)24-19(23-13-20)22-8-7-9-25-14-21-12-15(25)2/h10-12,14,16H,6-9H2,1-5H3,(H2,22,23,24)/b17-10+,18-11+
InChIKeyLYECADGADWFNMJ-ODPUSEOTSA-N
MW374.49 g/mol
LogP2.46
Rot. Bonds10

About 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine

1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (PubChem CID 155371519) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
PubChem CID155371519
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCC/C(=C\C(=C/C(C)OC)N/C(=N/CCCn1cncc1C)NC#N)OC
InChIInChI=1S/C19H30N6O2/c1-6-18(27-5)11-17(10-16(3)26-4)24-19(23-13-20)22-8-7-9-25-14-21-12-15(25)2/h10-12,14,16H,6-9H2,1-5H3,(H2,22,23,24)/b17-10+,18-11+
InChIKeyLYECADGADWFNMJ-ODPUSEOTSA-N
XLogP2.46
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (CID 155371519) is 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is CC/C(=C\C(=C/C(C)OC)N/C(=N/CCCn1cncc1C)NC#N)OC.
What is the InChIKey of 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The InChIKey is LYECADGADWFNMJ-ODPUSEOTSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-6-18(27-5)11-17(10-16(3)26-4)24-19(23-13-20)22-8-7-9-25-14-21-12-15(25)2/h10-12,14,16H,6-9H2,1-5H3,(H2,22,23,24)/b17-10+,18-11+.
What are the key properties of 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine has a molecular weight of 374.49 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[(3E,5E)-2,6-dimethoxyocta-3,5-dien-4-yl]-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 155371519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).