3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111272338

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-5-19-18(20-12-16-10-11-21(2)13-16)22(3)14-15-6-8-17(23-4)9-7-15;/h6-9,16H,5,10-14H2,1-4H3,(H,19,20);1H
InChIKeyATXFKANXMDGNSR-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.66
Rot. Bonds6

About 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111272338) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111272338
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-5-19-18(20-12-16-10-11-21(2)13-16)22(3)14-15-6-8-17(23-4)9-7-15;/h6-9,16H,5,10-14H2,1-4H3,(H,19,20);1H
InChIKeyATXFKANXMDGNSR-UHFFFAOYSA-N
XLogP2.66
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.66
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111271306
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide
CID 111271862
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111272718
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272960
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111272754
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299471
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111272338) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)C1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ATXFKANXMDGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-5-19-18(20-12-16-10-11-21(2)13-16)22(3)14-15-6-8-17(23-4)9-7-15;/h6-9,16H,5,10-14H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111272338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).