1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

C21H34ClN5 — CID 109463870

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCN1CCC(CCN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C21H34ClN5/c1-3-26-12-8-17(9-13-26)7-11-24-21(23-2)25-19-10-14-27(16-19)20-6-4-5-18(22)15-20/h4-6,15,17,19H,3,7-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyYJBMPPFRFDXKIM-UHFFFAOYSA-N
MW391.99 g/mol
LogP3.21
Rot. Bonds6

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (PubChem CID 109463870) has the molecular formula C21H34ClN5 and a molecular weight of 391.99 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
PubChem CID109463870
Molecular FormulaC21H34ClN5
Molecular Weight391.99 g/mol
Exact Mass391.25
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCN1CCC(CCN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C21H34ClN5/c1-3-26-12-8-17(9-13-26)7-11-24-21(23-2)25-19-10-14-27(16-19)20-6-4-5-18(22)15-20/h4-6,15,17,19H,3,7-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyYJBMPPFRFDXKIM-UHFFFAOYSA-N
XLogP3.21
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.99
LogP ≤ 53.21
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-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 109463184
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-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109462614
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109462816
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (CID 109463870) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is CCN1CCC(CCN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The InChIKey is YJBMPPFRFDXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5/c1-3-26-12-8-17(9-13-26)7-11-24-21(23-2)25-19-10-14-27(16-19)20-6-4-5-18(22)15-20/h4-6,15,17,19H,3,7-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine has a molecular weight of 391.99 g/mol, XLogP of 3.21, 6 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-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109463870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).