1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

C15H26IN3O2 — CID 111049569

IUPAC1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC.I
InChIInChI=1S/C15H25N3O2.HI/c1-6-20-12-8-7-11(9-13(12)19-5)10-17-14(16)18-15(2,3)4;/h7-9H,6,10H2,1-5H3,(H3,16,17,18);1H
InChIKeyCAFLHUICJOIQHX-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.91
Rot. Bonds5

About 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111049569) has the molecular formula C15H26IN3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111049569
Molecular FormulaC15H26IN3O2
Molecular Weight407.30 g/mol
Exact Mass407.11
IUPAC Name1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC.I
InChIInChI=1S/C15H25N3O2.HI/c1-6-20-12-8-7-11(9-13(12)19-5)10-17-14(16)18-15(2,3)4;/h7-9H,6,10H2,1-5H3,(H3,16,17,18);1H
InChIKeyCAFLHUICJOIQHX-UHFFFAOYSA-N
XLogP2.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.91
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'}

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Related Compounds

1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
1-tert-butyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111088373
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
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
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
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-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111049569) is 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC.I.
What is the InChIKey of 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CAFLHUICJOIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.HI/c1-6-20-12-8-7-11(9-13(12)19-5)10-17-14(16)18-15(2,3)4;/h7-9H,6,10H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 2.91, 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-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).