2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C21H28N4 — CID 111244485

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4/c1-17-8-10-18(11-9-17)14-23-21(22-2)24-15-19-12-13-25(16-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyZLYGIGSSLOOCBG-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.19
Rot. Bonds5

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111244485) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111244485
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4/c1-17-8-10-18(11-9-17)14-23-21(22-2)24-15-19-12-13-25(16-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyZLYGIGSSLOOCBG-UHFFFAOYSA-N
XLogP3.19
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.19
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'}

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Related Compounds

1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111360665
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 111123983
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111244485) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is ZLYGIGSSLOOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-17-8-10-18(11-9-17)14-23-21(22-2)24-15-19-12-13-25(16-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111244485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).