2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C18H31IN4O — CID 111056168

IUPAC2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(C2CCCCC2)N(C)C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-22(2)17(14-8-5-4-6-9-14)13-20-18(19)21-15-10-7-11-16(12-15)23-3;/h7,10-12,14,17H,4-6,8-9,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyWHYPKLJLYAJGOY-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.55
Rot. Bonds6

About 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111056168) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111056168
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(C2CCCCC2)N(C)C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-22(2)17(14-8-5-4-6-9-14)13-20-18(19)21-15-10-7-11-16(12-15)23-3;/h7,10-12,14,17H,4-6,8-9,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyWHYPKLJLYAJGOY-UHFFFAOYSA-N
XLogP3.55
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.55
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-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111073266
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056225
2-[[amino-(3-methoxyanilino)methylidene]amino]-N-cyclohexyl-N-methylacetamide
CID 119142445
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812442
2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
CID 111800259
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111056168) is 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC(C2CCCCC2)N(C)C)c1.I.
What is the InChIKey of 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is WHYPKLJLYAJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-22(2)17(14-8-5-4-6-9-14)13-20-18(19)21-15-10-7-11-16(12-15)23-3;/h7,10-12,14,17H,4-6,8-9,13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111056168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).