2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C24H35IN4O — CID 111911054

IUPAC2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(27-22-14-17-28(20-22)23-12-6-3-7-13-23)26-16-8-9-18-29-19-15-21-10-4-2-5-11-21;/h2-7,10-13,22H,8-9,14-20H2,1H3,(H2,25,26,27);1H
InChIKeyGMXUAFYLGBREEV-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.09
Rot. Bonds10

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

2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111911054) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111911054
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCc1ccccc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(27-22-14-17-28(20-22)23-12-6-3-7-13-23)26-16-8-9-18-29-19-15-21-10-4-2-5-11-21;/h2-7,10-13,22H,8-9,14-20H2,1H3,(H2,25,26,27);1H
InChIKeyGMXUAFYLGBREEV-UHFFFAOYSA-N
XLogP4.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(2-phenylethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911074
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111908949
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909417
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111910502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111911054) is 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCCCCOCCc1ccccc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is GMXUAFYLGBREEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-25-24(27-22-14-17-28(20-22)23-12-6-3-7-13-23)26-16-8-9-18-29-19-15-21-10-4-2-5-11-21;/h2-7,10-13,22H,8-9,14-20H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111911054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).