2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

C17H29IN4O — CID 111418828

IUPAC2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCC1CCN(C)C1.I
InChIInChI=1S/C17H28N4O.HI/c1-18-17(20-13-15-9-11-21(2)14-15)19-10-6-12-22-16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKMJKCXMSDRHTFA-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.19
Rot. Bonds7

About 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111418828) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111418828
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCC1CCN(C)C1.I
InChIInChI=1S/C17H28N4O.HI/c1-18-17(20-13-15-9-11-21(2)14-15)19-10-6-12-22-16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKMJKCXMSDRHTFA-UHFFFAOYSA-N
XLogP2.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.19
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-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111006759
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111418828) is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(/NCCCOc1ccccc1)NCC1CCN(C)C1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is KMJKCXMSDRHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-18-17(20-13-15-9-11-21(2)14-15)19-10-6-12-22-16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.19, 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-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111418828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).