1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C18H32IN3O2 — CID 111782098

IUPAC1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-6-7-8-14(2)21-18(19-3)20-12-11-15-9-10-16(23-4)13-17(15)22;/h9-10,13-14,22H,5-8,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyOWXYKQAMHYLDDN-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.70
Rot. Bonds9

About 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111782098) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111782098
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-6-7-8-14(2)21-18(19-3)20-12-11-15-9-10-16(23-4)13-17(15)22;/h9-10,13-14,22H,5-8,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyOWXYKQAMHYLDDN-UHFFFAOYSA-N
XLogP3.70
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111779789
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780582
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785828
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111787201
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111793603

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111782098) is 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCc1ccc(OC)cc1O.I.
What is the InChIKey of 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OWXYKQAMHYLDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-6-7-8-14(2)21-18(19-3)20-12-11-15-9-10-16(23-4)13-17(15)22;/h9-10,13-14,22H,5-8,11-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111782098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).