2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide

C21H29IN4 — CID 111065363

IUPAC2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(C)C2)Nc2ccccc2)cc1.I
InChIInChI=1S/C21H28N4.HI/c1-17-8-10-18(11-9-17)14-22-21(24-20-6-4-3-5-7-20)23-15-19-12-13-25(2)16-19;/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyWQECDGYDPXEGPQ-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.12
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111065363) has the molecular formula C21H29IN4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
PubChem CID111065363
Molecular FormulaC21H29IN4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(C)C2)Nc2ccccc2)cc1.I
InChIInChI=1S/C21H28N4.HI/c1-17-8-10-18(11-9-17)14-22-21(24-20-6-4-3-5-7-20)23-15-19-12-13-25(2)16-19;/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyWQECDGYDPXEGPQ-UHFFFAOYSA-N
XLogP4.12
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
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

2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 130158112
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide (CID 111065363) is 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCC2CCN(C)C2)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is WQECDGYDPXEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.HI/c1-17-8-10-18(11-9-17)14-22-21(24-20-6-4-3-5-7-20)23-15-19-12-13-25(2)16-19;/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111065363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).