2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C16H27IN4O2 — CID 111073266

IUPAC2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C2CC2)N(C)C)cc1OC.I
InChIInChI=1S/C16H26N4O2.HI/c1-20(2)13(11-5-6-11)10-18-16(17)19-12-7-8-14(21-3)15(9-12)22-4;/h7-9,11,13H,5-6,10H2,1-4H3,(H3,17,18,19);1H
InChIKeyHLROMJBKZQYLEQ-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.39
Rot. Bonds7

About 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111073266) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111073266
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C2CC2)N(C)C)cc1OC.I
InChIInChI=1S/C16H26N4O2.HI/c1-20(2)13(11-5-6-11)10-18-16(17)19-12-7-8-14(21-3)15(9-12)22-4;/h7-9,11,13H,5-6,10H2,1-4H3,(H3,17,18,19);1H
InChIKeyHLROMJBKZQYLEQ-UHFFFAOYSA-N
XLogP2.39
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)guanidine
CID 111073241
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111056168
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056225
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111601037
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111073266) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(C2CC2)N(C)C)cc1OC.I.
What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is HLROMJBKZQYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-20(2)13(11-5-6-11)10-18-16(17)19-12-7-8-14(21-3)15(9-12)22-4;/h7-9,11,13H,5-6,10H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111073266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).