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

C20H26N4 — CID 110954016

IUPAC1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C20H26N4/c1-21-20(22-14-17-8-4-2-5-9-17)23-15-18-12-13-24(16-18)19-10-6-3-7-11-19/h2-11,18H,12-16H2,1H3,(H2,21,22,23)
InChIKeyAVRYAMUEGRUXFY-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.88
Rot. Bonds5

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

1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 110954016) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID110954016
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C20H26N4/c1-21-20(22-14-17-8-4-2-5-9-17)23-15-18-12-13-24(16-18)19-10-6-3-7-11-19/h2-11,18H,12-16H2,1H3,(H2,21,22,23)
InChIKeyAVRYAMUEGRUXFY-UHFFFAOYSA-N
XLogP2.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.88
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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111360665
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 111123983
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 110954016) is 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is C/N=C(\NCc1ccccc1)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is AVRYAMUEGRUXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-21-20(22-14-17-8-4-2-5-9-17)23-15-18-12-13-24(16-18)19-10-6-3-7-11-19/h2-11,18H,12-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 322.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 110954016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).