1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C12H22IN3O — CID 110965775

IUPAC1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C12H21N3O.HI/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10;/h6-8H,5,9H2,1-4H3,(H2,13,14,15);1H
InChIKeyDCOHTPMMNJLHGS-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.75
Rot. Bonds3

About 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110965775) has the molecular formula C12H22IN3O and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110965775
Molecular FormulaC12H22IN3O
Molecular Weight351.23 g/mol
Exact Mass351.08
IUPAC Name1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C12H21N3O.HI/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10;/h6-8H,5,9H2,1-4H3,(H2,13,14,15);1H
InChIKeyDCOHTPMMNJLHGS-UHFFFAOYSA-N
XLogP2.75
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-amino-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 116511394
1-(2-cyclopropylethyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111604926
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111493821
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-2-(furan-2-ylmethyl)-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110937349
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 110937490
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111833695

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110965775) is 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DCOHTPMMNJLHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O.HI/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10;/h6-8H,5,9H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 351.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110965775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).