1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine

C16H32N6O2 — CID 111693390

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/Cc1nnc(C)n1C)NCC
InChIInChI=1S/C16H32N6O2/c1-5-7-9-23-11-12-24-10-8-18-16(17-6-2)19-13-15-21-20-14(3)22(15)4/h5-13H2,1-4H3,(H2,17,18,19)
InChIKeySSEKYYCDKYKCED-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.01
Rot. Bonds12

About 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine

1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine (PubChem CID 111693390) has the molecular formula C16H32N6O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
PubChem CID111693390
Molecular FormulaC16H32N6O2
Molecular Weight340.47 g/mol
Exact Mass340.26
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/Cc1nnc(C)n1C)NCC
InChIInChI=1S/C16H32N6O2/c1-5-7-9-23-11-12-24-10-8-18-16(17-6-2)19-13-15-21-20-14(3)22(15)4/h5-13H2,1-4H3,(H2,17,18,19)
InChIKeySSEKYYCDKYKCED-UHFFFAOYSA-N
XLogP1.01
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111693908
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine (CID 111693390) is 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine is CCCCOCCOCCN/C(=N/Cc1nnc(C)n1C)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The InChIKey is SSEKYYCDKYKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O2/c1-5-7-9-23-11-12-24-10-8-18-16(17-6-2)19-13-15-21-20-14(3)22(15)4/h5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine has a molecular weight of 340.47 g/mol, XLogP of 1.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111693390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).