1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C16H30N6 — CID 109470708

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCn1cnnc1
InChIInChI=1S/C16H30N6/c1-3-16(8-7-9-16)12-19-15(17-4-2)18-10-5-6-11-22-13-20-21-14-22/h13-14H,3-12H2,1-2H3,(H2,17,18,19)
InChIKeyDXONNJYGFRDPLV-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.19
Rot. Bonds9

About 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 109470708) has the molecular formula C16H30N6 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID109470708
Molecular FormulaC16H30N6
Molecular Weight306.46 g/mol
Exact Mass306.25
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCn1cnnc1
InChIInChI=1S/C16H30N6/c1-3-16(8-7-9-16)12-19-15(17-4-2)18-10-5-6-11-22-13-20-21-14-22/h13-14H,3-12H2,1-2H3,(H2,17,18,19)
InChIKeyDXONNJYGFRDPLV-UHFFFAOYSA-N
XLogP2.19
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109478047
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine;hydroiodide
CID 109470205
methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
CID 109469119
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxyethyl)guanidine
CID 109469706
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470617
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 109470846
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111492792
2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109468630
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]guanidine
CID 109470756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 109470708) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CC1(CC)CCC1)NCCCCn1cnnc1.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is DXONNJYGFRDPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6/c1-3-16(8-7-9-16)12-19-15(17-4-2)18-10-5-6-11-22-13-20-21-14-22/h13-14H,3-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 306.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 109470708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).