2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C23H32N4 — CID 111900857

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C23H32N4/c1-19-7-6-10-21(15-19)16-25-23(24-2)26-17-22-12-14-27(18-22)13-11-20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-18H2,1-2H3,(H2,24,25,26)
InChIKeyDJCWCUMZJZGZMP-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.22
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111900857) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111900857
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C23H32N4/c1-19-7-6-10-21(15-19)16-25-23(24-2)26-17-22-12-14-27(18-22)13-11-20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-18H2,1-2H3,(H2,24,25,26)
InChIKeyDJCWCUMZJZGZMP-UHFFFAOYSA-N
XLogP3.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.22
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111938503
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111217419
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111523428
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014136
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111673965
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111900857) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCc1cccc(C)c1)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is DJCWCUMZJZGZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4/c1-19-7-6-10-21(15-19)16-25-23(24-2)26-17-22-12-14-27(18-22)13-11-20-8-4-3-5-9-20/h3-10,15,22H,11-14,16-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 364.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111900857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).