1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

C19H34IN3O3 — CID 111986126

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C19H33N3O3.HI/c1-5-20-18(22-13-15(23)16-9-7-10-24-16)21-12-14-8-6-11-25-17(14)19(2,3)4;/h7,9-10,14-15,17,23H,5-6,8,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyBBJXNPUKGJCDBN-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111986126) has the molecular formula C19H34IN3O3 and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111986126
Molecular FormulaC19H34IN3O3
Molecular Weight479.40 g/mol
Exact Mass479.16
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C19H33N3O3.HI/c1-5-20-18(22-13-15(23)16-9-7-10-24-16)21-12-14-8-6-11-25-17(14)19(2,3)4;/h7,9-10,14-15,17,23H,5-6,8,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyBBJXNPUKGJCDBN-UHFFFAOYSA-N
XLogP3.33
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491196
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136679
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418671
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111983378
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111834268
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111152199
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111982764

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111986126) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is BBJXNPUKGJCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3.HI/c1-5-20-18(22-13-15(23)16-9-7-10-24-16)21-12-14-8-6-11-25-17(14)19(2,3)4;/h7,9-10,14-15,17,23H,5-6,8,11-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 479.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111986126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).