2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C18H31IN4O — CID 111006544

IUPAC2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-14-17(22(2)3)15-10-11-15)20-12-13-23-16-8-6-5-7-9-16;/h5-9,15,17H,4,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyWLHATAMVKXCDOT-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.58
Rot. Bonds9

About 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111006544) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111006544
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-14-17(22(2)3)15-10-11-15)20-12-13-23-16-8-6-5-7-9-16;/h5-9,15,17H,4,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyWLHATAMVKXCDOT-UHFFFAOYSA-N
XLogP2.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791279
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950048
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161966
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-hexylguanidine
CID 111161967
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006570
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 111213295
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005538
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111006544) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(C1CC1)N(C)C)NCCOc1ccccc1.I.
What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is WLHATAMVKXCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-19-18(21-14-17(22(2)3)15-10-11-15)20-12-13-23-16-8-6-5-7-9-16;/h5-9,15,17H,4,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111006544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).