2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C22H31IN4O — CID 111909446

IUPAC2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC(C)C)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-17(2)27-21-11-9-18(10-12-21)15-24-22(23-3)25-19-13-14-26(16-19)20-7-5-4-6-8-20;/h4-12,17,19H,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyBGGIQBHESPTLRN-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.04
Rot. Bonds6

About 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111909446) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111909446
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC(C)C)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-17(2)27-21-11-9-18(10-12-21)15-24-22(23-3)25-19-13-14-26(16-19)20-7-5-4-6-8-20;/h4-12,17,19H,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyBGGIQBHESPTLRN-UHFFFAOYSA-N
XLogP4.04
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.04
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'}

Analyze 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910230
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111909446) is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC(C)C)cc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BGGIQBHESPTLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-17(2)27-21-11-9-18(10-12-21)15-24-22(23-3)25-19-13-14-26(16-19)20-7-5-4-6-8-20;/h4-12,17,19H,13-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.04, 6 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-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111909446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).