1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C22H32IN5O — CID 111910230

IUPAC1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(NCCOC)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(25-16-18-8-10-19(11-9-18)24-13-15-28-2)26-20-12-14-27(17-20)21-6-4-3-5-7-21;/h3-11,20,24H,12-17H2,1-2H3,(H2,23,25,26);1H
InChIKeySNQLBFQXOJTWSZ-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.31
Rot. Bonds8

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

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910230) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910230
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(NCCOC)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(25-16-18-8-10-19(11-9-18)24-13-15-28-2)26-20-12-14-27(17-20)21-6-4-3-5-7-21;/h3-11,20,24H,12-17H2,1-2H3,(H2,23,25,26);1H
InChIKeySNQLBFQXOJTWSZ-UHFFFAOYSA-N
XLogP3.31
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111910606
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923519

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910230) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1ccc(NCCOC)cc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is SNQLBFQXOJTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-23-22(25-16-18-8-10-19(11-9-18)24-13-15-28-2)26-20-12-14-27(17-20)21-6-4-3-5-7-21;/h3-11,20,24H,12-17H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).