2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

C23H29IN4O — CID 111910502

IUPAC2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CCN/C(=N\C)NC2CCN(c3ccccc3)C2)cc1.I
InChIInChI=1S/C23H28N4O.HI/c1-3-17-28-22-11-9-19(10-12-22)13-15-25-23(24-2)26-20-14-16-27(18-20)21-7-5-4-6-8-21;/h1,4-12,20H,13-18H2,2H3,(H2,24,25,26);1H
InChIKeyWQJVMZCQAMUBNX-UHFFFAOYSA-N
MW504.42 g/mol
LogP3.30
Rot. Bonds7

About 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111910502) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111910502
Molecular FormulaC23H29IN4O
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CCN/C(=N\C)NC2CCN(c3ccccc3)C2)cc1.I
InChIInChI=1S/C23H28N4O.HI/c1-3-17-28-22-11-9-19(10-12-22)13-15-25-23(24-2)26-20-14-16-27(18-20)21-7-5-4-6-8-21;/h1,4-12,20H,13-18H2,2H3,(H2,24,25,26);1H
InChIKeyWQJVMZCQAMUBNX-UHFFFAOYSA-N
XLogP3.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 53.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911074
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979
2-[4-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109463385
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911054
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910835
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (CID 111910502) is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is C#CCOc1ccc(CCN/C(=N\C)NC2CCN(c3ccccc3)C2)cc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is WQJVMZCQAMUBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-3-17-28-22-11-9-19(10-12-22)13-15-25-23(24-2)26-20-14-16-27(18-20)21-7-5-4-6-8-21;/h1,4-12,20H,13-18H2,2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).