1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine

C18H35N5 — CID 111773388

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccnc1C)NC(C)CCC(C)C
InChIInChI=1S/C18H35N5/c1-6-19-18(22-16(4)10-9-15(2)3)21-11-7-8-13-23-14-12-20-17(23)5/h12,14-16H,6-11,13H2,1-5H3,(H2,19,21,22)
InChIKeyLGVKEAAXHISKNM-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.35
Rot. Bonds10

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 111773388) has the molecular formula C18H35N5 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID111773388
Molecular FormulaC18H35N5
Molecular Weight321.51 g/mol
Exact Mass321.29
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccnc1C)NC(C)CCC(C)C
InChIInChI=1S/C18H35N5/c1-6-19-18(22-16(4)10-9-15(2)3)21-11-7-8-13-23-14-12-20-17(23)5/h12,14-16H,6-11,13H2,1-5H3,(H2,19,21,22)
InChIKeyLGVKEAAXHISKNM-UHFFFAOYSA-N
XLogP3.35
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.35
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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Related Compounds

1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773194
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762
2-methyl-1-(4-methylpentyl)imidazole
CID 20811797
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
2-methyl-1-(6-methylheptyl)imidazole
CID 176869626
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 111773388) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is CCN/C(=N\CCCCn1ccnc1C)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is LGVKEAAXHISKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5/c1-6-19-18(22-16(4)10-9-15(2)3)21-11-7-8-13-23-14-12-20-17(23)5/h12,14-16H,6-11,13H2,1-5H3,(H2,19,21,22).
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 321.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 111773388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).