1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H26ClIN4 — CID 111775647

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(N2CC=CC2)c1.I
InChIInChI=1S/C21H25ClN4.HI/c1-23-21(24-11-10-17-6-4-8-19(22)14-17)25-16-18-7-5-9-20(15-18)26-12-2-3-13-26;/h2-9,14-15H,10-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyNONXIOZRNIFNGB-UHFFFAOYSA-N
MW496.82 g/mol
LogP4.24
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111775647) has the molecular formula C21H26ClIN4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111775647
Molecular FormulaC21H26ClIN4
Molecular Weight496.82 g/mol
Exact Mass496.09
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(N2CC=CC2)c1.I
InChIInChI=1S/C21H25ClN4.HI/c1-23-21(24-11-10-17-6-4-8-19(22)14-17)25-16-18-7-5-9-20(15-18)26-12-2-3-13-26;/h2-9,14-15H,10-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyNONXIOZRNIFNGB-UHFFFAOYSA-N
XLogP4.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 54.24
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': 'iodine', '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-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-thiophen-2-ylethyl)guanidine
CID 111775484
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111773994
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111775647) is 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(N2CC=CC2)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NONXIOZRNIFNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4.HI/c1-23-21(24-11-10-17-6-4-8-19(22)14-17)25-16-18-7-5-9-20(15-18)26-12-2-3-13-26;/h2-9,14-15H,10-13,16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.82 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111775647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).