1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine

C20H24N4 — CID 111770604

IUPAC1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C20H24N4/c1-21-20(22-15-17-8-3-2-4-9-17)23-16-18-10-7-11-19(14-18)24-12-5-6-13-24/h2-11,14H,12-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyPCFMHDPPWCBLMS-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.93
Rot. Bonds5

About 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine

1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111770604) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111770604
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C20H24N4/c1-21-20(22-15-17-8-3-2-4-9-17)23-16-18-10-7-11-19(14-18)24-12-5-6-13-24/h2-11,14H,12-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyPCFMHDPPWCBLMS-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111773670
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775680
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111770792
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647
N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111776168
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111773994
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484
1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111770604) is 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1cccc(N2CC=CC2)c1.
What is the InChIKey of 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is PCFMHDPPWCBLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-21-20(22-15-17-8-3-2-4-9-17)23-16-18-10-7-11-19(14-18)24-12-5-6-13-24/h2-11,14H,12-13,15-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 320.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111770604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).