2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C18H32IN3O2 — CID 111044199

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)CCCC(C)C)c(OC)c1.I
InChIInChI=1S/C18H31N3O2.HI/c1-13(2)7-6-8-14(3)21-18(19)20-12-15-9-10-16(22-4)11-17(15)23-5;/h9-11,13-14H,6-8,12H2,1-5H3,(H3,19,20,21);1H
InChIKeyZBUNATACHGBTDZ-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.94
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111044199) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111044199
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)CCCC(C)C)c(OC)c1.I
InChIInChI=1S/C18H31N3O2.HI/c1-13(2)7-6-8-14(3)21-18(19)20-12-15-9-10-16(22-4)11-17(15)23-5;/h9-11,13-14H,6-8,12H2,1-5H3,(H3,19,20,21);1H
InChIKeyZBUNATACHGBTDZ-UHFFFAOYSA-N
XLogP3.94
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.94
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

2-[(2,4-dimethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044248
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111033601
2-[(2,4-dimethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111022345
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111721868
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
1-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 116515230
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111044199) is 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NC(C)CCCC(C)C)c(OC)c1.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is ZBUNATACHGBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-13(2)7-6-8-14(3)21-18(19)20-12-15-9-10-16(22-4)11-17(15)23-5;/h9-11,13-14H,6-8,12H2,1-5H3,(H3,19,20,21);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).