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

C23H33IN4O — CID 110949295

IUPAC1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C23H32N4O.HI/c1-18(19-9-5-4-6-10-19)26-23(24-2)25-17-22(27-15-7-8-16-27)20-11-13-21(28-3)14-12-20;/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyWHTOMLPVCRNYMH-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.38
Rot. Bonds7

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

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949295) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949295
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C23H32N4O.HI/c1-18(19-9-5-4-6-10-19)26-23(24-2)25-17-22(27-15-7-8-16-27)20-11-13-21(28-3)14-12-20;/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyWHTOMLPVCRNYMH-UHFFFAOYSA-N
XLogP4.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.38
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-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
1-[5-(diethylamino)pentan-2-yl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 110999198
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111291900
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292228
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967386
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949295) is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is WHTOMLPVCRNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-18(19-9-5-4-6-10-19)26-23(24-2)25-17-22(27-15-7-8-16-27)20-11-13-21(28-3)14-12-20;/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).