1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C22H31IN4 — CID 111287100

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C22H30N4.HI/c1-18-9-7-8-10-20(18)17-25(3)22(23-2)24-15-19-13-14-26(16-19)21-11-5-4-6-12-21;/h4-12,19H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyHUTXBLRDIXCEKO-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.15
Rot. Bonds5

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111287100) has the molecular formula C22H31IN4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111287100
Molecular FormulaC22H31IN4
Molecular Weight478.42 g/mol
Exact Mass478.16
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C22H30N4.HI/c1-18-9-7-8-10-20(18)17-25(3)22(23-2)24-15-19-13-14-26(16-19)21-11-5-4-6-12-21;/h4-12,19H,13-17H2,1-3H3,(H,23,24);1H
InChIKeyHUTXBLRDIXCEKO-UHFFFAOYSA-N
XLogP4.15
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111360665
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111288233
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111296926
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111287561
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111275861
3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423943

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111287100) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HUTXBLRDIXCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.HI/c1-18-9-7-8-10-20(18)17-25(3)22(23-2)24-15-19-13-14-26(16-19)21-11-5-4-6-12-21;/h4-12,19H,13-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111287100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).