1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C19H24N4S — CID 111775484

IUPAC1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H24N4S/c1-20-19(21-10-9-18-8-5-13-24-18)22-15-16-6-4-7-17(14-16)23-11-2-3-12-23/h2-8,13-14H,9-12,15H2,1H3,(H2,20,21,22)
InChIKeyYOIGCMWOOKAVJG-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.03
Rot. Bonds6

About 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111775484) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111775484
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H24N4S/c1-20-19(21-10-9-18-8-5-13-24-18)22-15-16-6-4-7-17(14-16)23-11-2-3-12-23/h2-8,13-14H,9-12,15H2,1H3,(H2,20,21,22)
InChIKeyYOIGCMWOOKAVJG-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propylguanidine
CID 111773670
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774601
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111775484) is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1cccc(N2CC=CC2)c1.
What is the InChIKey of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is YOIGCMWOOKAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S/c1-20-19(21-10-9-18-8-5-13-24-18)22-15-16-6-4-7-17(14-16)23-11-2-3-12-23/h2-8,13-14H,9-12,15H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 340.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111775484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).