2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C21H29IN4 — CID 111923660

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C21H28N4.HI/c1-16-8-10-20(11-9-16)25-13-12-19(15-25)24-21(22-3)23-14-18-7-5-4-6-17(18)2;/h4-11,19H,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyHQICISNAABZHOZ-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.87
Rot. Bonds4

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923660) has the molecular formula C21H29IN4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111923660
Molecular FormulaC21H29IN4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C21H28N4.HI/c1-16-8-10-20(11-9-16)25-13-12-19(15-25)24-21(22-3)23-14-18-7-5-4-6-17(18)2;/h4-11,19H,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyHQICISNAABZHOZ-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923649
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917757
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909699
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910218
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111924120
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924291

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923660) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is HQICISNAABZHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.HI/c1-16-8-10-20(11-9-16)25-13-12-19(15-25)24-21(22-3)23-14-18-7-5-4-6-17(18)2;/h4-11,19H,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).