2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

C20H35IN4O — CID 111274728

IUPAC2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-21-20(22-14-19(23(3)4)17-10-11-17)24(5)15-16-8-12-18(13-9-16)25-7-2;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,21,22);1H
InChIKeyBJMVKCNYRVLJNF-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.44
Rot. Bonds9

About 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111274728) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111274728
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-21-20(22-14-19(23(3)4)17-10-11-17)24(5)15-16-8-12-18(13-9-16)25-7-2;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,21,22);1H
InChIKeyBJMVKCNYRVLJNF-UHFFFAOYSA-N
XLogP3.44
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272960
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 111275675
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111274728) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(C1CC1)N(C)C)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is BJMVKCNYRVLJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-6-21-20(22-14-19(23(3)4)17-10-11-17)24(5)15-16-8-12-18(13-9-16)25-7-2;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111274728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).