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

C21H29IN4O — CID 111910966

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-21(23-14-17-7-6-8-18(13-17)16-26-2)24-19-11-12-25(15-19)20-9-4-3-5-10-20;/h3-10,13,19H,11-12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGWUFKVHJCFZXIU-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.39
Rot. Bonds6

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

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910966) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910966
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-21(23-14-17-7-6-8-18(13-17)16-26-2)24-19-11-12-25(15-19)20-9-4-3-5-10-20;/h3-10,13,19H,11-12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGWUFKVHJCFZXIU-UHFFFAOYSA-N
XLogP3.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.39
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'}

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Related Compounds

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111918175
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910230
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910181
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910966) is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1cccc(COC)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is GWUFKVHJCFZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-22-21(23-14-17-7-6-8-18(13-17)16-26-2)24-19-11-12-25(15-19)20-9-4-3-5-10-20;/h3-10,13,19H,11-12,14-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).