2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C18H32IN3O — CID 111816057

IUPAC2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1ccc(O)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-14(2)6-4-7-15(3)21-18(19)20-13-5-8-16-9-11-17(22)12-10-16;/h9-12,14-15,22H,4-8,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyNGGCGZGDMMDODO-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.06
Rot. Bonds9

About 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111816057) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111816057
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1ccc(O)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-14(2)6-4-7-15(3)21-18(19)20-13-5-8-16-9-11-17(22)12-10-16;/h9-12,14-15,22H,4-8,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyNGGCGZGDMMDODO-UHFFFAOYSA-N
XLogP4.06
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
2-[3-(furan-2-ylmethoxy)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111035557
1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042599
2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067831
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111816057) is 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCCc1ccc(O)cc1.I.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is NGGCGZGDMMDODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-14(2)6-4-7-15(3)21-18(19)20-13-5-8-16-9-11-17(22)12-10-16;/h9-12,14-15,22H,4-8,13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111816057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).