2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C18H31IN4O — CID 111962838

IUPAC2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-6-19-18(21-16-11-13(16)2)20-12-17(22(3)4)14-7-9-15(23-5)10-8-14;/h7-10,13,16-17H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyOEPYVHABKYXUMB-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111962838) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111962838
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-6-19-18(21-16-11-13(16)2)20-12-17(22(3)4)14-7-9-15(23-5)10-8-14;/h7-10,13,16-17H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyOEPYVHABKYXUMB-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.88
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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111962505
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622665
1-cyclopropyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110989416
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405307
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189717

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111962838) is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CC1C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is OEPYVHABKYXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-6-19-18(21-16-11-13(16)2)20-12-17(22(3)4)14-7-9-15(23-5)10-8-14;/h7-10,13,16-17H,6,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111962838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).