1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine

C20H32ClN5 — CID 109463184

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC(CN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)C1
InChIInChI=1S/C20H32ClN5/c1-3-25-10-5-6-16(14-25)13-23-20(22-2)24-18-9-11-26(15-18)19-8-4-7-17(21)12-19/h4,7-8,12,16,18H,3,5-6,9-11,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyRIHUSZUFGXFPLJ-UHFFFAOYSA-N
MW377.96 g/mol
LogP2.82
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine (PubChem CID 109463184) has the molecular formula C20H32ClN5 and a molecular weight of 377.96 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
PubChem CID109463184
Molecular FormulaC20H32ClN5
Molecular Weight377.96 g/mol
Exact Mass377.23
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC(CN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)C1
InChIInChI=1S/C20H32ClN5/c1-3-25-10-5-6-16(14-25)13-23-20(22-2)24-18-9-11-26(15-18)19-8-4-7-17(21)12-19/h4,7-8,12,16,18H,3,5-6,9-11,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyRIHUSZUFGXFPLJ-UHFFFAOYSA-N
XLogP2.82
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 52.82
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'}

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109463183
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925278
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109463134
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109462816
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 109464073

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine (CID 109463184) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine is CCN1CCCC(CN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is RIHUSZUFGXFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5/c1-3-25-10-5-6-16(14-25)13-23-20(22-2)24-18-9-11-26(15-18)19-8-4-7-17(21)12-19/h4,7-8,12,16,18H,3,5-6,9-11,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 377.96 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109463184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).