1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

C17H27ClN4 — CID 111358442

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN4/c1-3-22-10-8-15(13-22)12-21-17(19-2)20-9-7-14-5-4-6-16(18)11-14/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyRZGYUIRJRZNELI-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (PubChem CID 111358442) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
PubChem CID111358442
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN4/c1-3-22-10-8-15(13-22)12-21-17(19-2)20-9-7-14-5-4-6-16(18)11-14/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyRZGYUIRJRZNELI-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.39
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-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111358638
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111357587
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111648858
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111396643
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (CID 111358442) is 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is CCN1CCC(CN/C(=N\C)NCCc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is RZGYUIRJRZNELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-3-22-10-8-15(13-22)12-21-17(19-2)20-9-7-14-5-4-6-16(18)11-14/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 322.88 g/mol, XLogP of 2.39, 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-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111358442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).