1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide

C16H24IN3O2 — CID 111096728

IUPAC1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)NC(C)(C)C)ccc1OC.I
InChIInChI=1S/C16H23N3O2.HI/c1-6-9-21-14-10-12(7-8-13(14)20-5)11-18-15(17)19-16(2,3)4;/h1,7-8,10H,9,11H2,2-5H3,(H3,17,18,19);1H
InChIKeyGJUVHBNVYJFFET-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.53
Rot. Bonds5

About 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111096728) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111096728
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC Name1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)NC(C)(C)C)ccc1OC.I
InChIInChI=1S/C16H23N3O2.HI/c1-6-9-21-14-10-12(7-8-13(14)20-5)11-18-15(17)19-16(2,3)4;/h1,7-8,10H,9,11H2,2-5H3,(H3,17,18,19);1H
InChIKeyGJUVHBNVYJFFET-UHFFFAOYSA-N
XLogP2.53
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 110930511
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
N-[5-[[[amino-(tert-butylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094528

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide (CID 111096728) is 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide is C#CCOc1cc(C/N=C(\N)NC(C)(C)C)ccc1OC.I.
What is the InChIKey of 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GJUVHBNVYJFFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.HI/c1-6-9-21-14-10-12(7-8-13(14)20-5)11-18-15(17)19-16(2,3)4;/h1,7-8,10H,9,11H2,2-5H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 417.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).