1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C19H27IN4O — CID 111804461

IUPAC1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cn1.I
InChIInChI=1S/C19H26N4O.HI/c1-4-10-24-18-9-8-15(12-21-18)13-22-19(20)23-17-7-5-6-16(11-17)14(2)3;/h5-9,11-12,14H,4,10,13H2,1-3H3,(H3,20,22,23);1H
InChIKeyWISRWZOGBJAEJI-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.54
Rot. Bonds7

About 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111804461) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111804461
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cn1.I
InChIInChI=1S/C19H26N4O.HI/c1-4-10-24-18-9-8-15(12-21-18)13-22-19(20)23-17-7-5-6-16(11-17)14(2)3;/h5-9,11-12,14H,4,10,13H2,1-3H3,(H3,20,22,23);1H
InChIKeyWISRWZOGBJAEJI-UHFFFAOYSA-N
XLogP4.54
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.54
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-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804462
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142
1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804523
1-(3,4-dimethylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804450
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111048778
2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111108995
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111804461) is 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cn1.I.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is WISRWZOGBJAEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-4-10-24-18-9-8-15(12-21-18)13-22-19(20)23-17-7-5-6-16(11-17)14(2)3;/h5-9,11-12,14H,4,10,13H2,1-3H3,(H3,20,22,23);1H.
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111804461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).