1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C15H28IN3O — CID 111493847

IUPAC1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C15H27N3O.HI/c1-6-12(2)17-14(18-15(3,4)5)16-10-9-13-8-7-11-19-13;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyULCFPWUSWBLMNW-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.57
Rot. Bonds5

About 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111493847) has the molecular formula C15H28IN3O and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111493847
Molecular FormulaC15H28IN3O
Molecular Weight393.31 g/mol
Exact Mass393.13
IUPAC Name1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C15H27N3O.HI/c1-6-12(2)17-14(18-15(3,4)5)16-10-9-13-8-7-11-19-13;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyULCFPWUSWBLMNW-UHFFFAOYSA-N
XLogP3.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.57
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-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111842235
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110061075
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110053337
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058022
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111493847) is 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N\CCc1ccco1)NC(C)(C)C.I.
What is the InChIKey of 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ULCFPWUSWBLMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.HI/c1-6-12(2)17-14(18-15(3,4)5)16-10-9-13-8-7-11-19-13;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 393.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).