1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C21H29IN4O — CID 111085938

IUPAC1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(c2ccc(C)cc2)N2CCCC2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-8-10-17(11-9-16)20(25-12-3-4-13-25)15-23-21(22)24-18-6-5-7-19(14-18)26-2;/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyYRLHZBLDKSAZBB-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.19
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111085938) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111085938
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(c2ccc(C)cc2)N2CCCC2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-8-10-17(11-9-16)20(25-12-3-4-13-25)15-23-21(22)24-18-6-5-7-19(14-18)26-2;/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyYRLHZBLDKSAZBB-UHFFFAOYSA-N
XLogP4.19
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.19
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

1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111030435
1-(3-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111037549
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
1-(2-methoxyethyl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110913764
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
1-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085998
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
1-cyclopropyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110926110

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111085938) is 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC(c2ccc(C)cc2)N2CCCC2)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is YRLHZBLDKSAZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-16-8-10-17(11-9-16)20(25-12-3-4-13-25)15-23-21(22)24-18-6-5-7-19(14-18)26-2;/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).