1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C22H36IN3O2 — CID 111983126

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H35N3O2.HI/c1-6-13-26-19-12-8-7-10-17(19)15-24-21(23-5)25-16-18-11-9-14-27-20(18)22(2,3)4;/h6-8,10,12,18,20H,1,9,11,13-16H2,2-5H3,(H2,23,24,25);1H
InChIKeyZLFCTRVIGHOKAT-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.38
Rot. Bonds7

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983126) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983126
Molecular FormulaC22H36IN3O2
Molecular Weight501.45 g/mol
Exact Mass501.19
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H35N3O2.HI/c1-6-13-26-19-12-8-7-10-17(19)15-24-21(23-5)25-16-18-11-9-14-27-20(18)22(2,3)4;/h6-8,10,12,18,20H,1,9,11,13-16H2,2-5H3,(H2,23,24,25);1H
InChIKeyZLFCTRVIGHOKAT-UHFFFAOYSA-N
XLogP4.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111624270
3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111556904
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982544
1-[(5-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623106
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111623983
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983126) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZLFCTRVIGHOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-6-13-26-19-12-8-7-10-17(19)15-24-21(23-5)25-16-18-11-9-14-27-20(18)22(2,3)4;/h6-8,10,12,18,20H,1,9,11,13-16H2,2-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 501.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).