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

C18H35N5 — CID 111773194

IUPAC1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCCCn1ccnc1C)NCC
InChIInChI=1S/C18H35N5/c1-5-7-8-11-16(3)22-18(19-6-2)21-12-9-10-14-23-15-13-20-17(23)4/h13,15-16H,5-12,14H2,1-4H3,(H2,19,21,22)
InChIKeyXXSPHWMZKUBCOQ-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.50
Rot. Bonds11

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

1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 111773194) has the molecular formula C18H35N5 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID111773194
Molecular FormulaC18H35N5
Molecular Weight321.51 g/mol
Exact Mass321.29
IUPAC Name1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCCCn1ccnc1C)NCC
InChIInChI=1S/C18H35N5/c1-5-7-8-11-16(3)22-18(19-6-2)21-12-9-10-14-23-15-13-20-17(23)4/h13,15-16H,5-12,14H2,1-4H3,(H2,19,21,22)
InChIKeyXXSPHWMZKUBCOQ-UHFFFAOYSA-N
XLogP3.50
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.50
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-(5-methylhexan-2-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773388
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195492
1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111195984
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772081
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
2-methyl-1-octylimidazole;hydrate
CID 174602652
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 111773194) is 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is CCCCCC(C)N/C(=N/CCCCn1ccnc1C)NCC.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is XXSPHWMZKUBCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5/c1-5-7-8-11-16(3)22-18(19-6-2)21-12-9-10-14-23-15-13-20-17(23)4/h13,15-16H,5-12,14H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 321.51 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 111773194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).