1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C19H31ClIN5 — CID 109463637

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H30ClN5.HI/c1-3-21-19(22-12-15-7-9-24(2)13-15)23-17-8-10-25(14-17)18-6-4-5-16(20)11-18;/h4-6,11,15,17H,3,7-10,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyCBMJSUJLMMJGIR-UHFFFAOYSA-N
MW491.85 g/mol
LogP3.04
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109463637) has the molecular formula C19H31ClIN5 and a molecular weight of 491.85 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID109463637
Molecular FormulaC19H31ClIN5
Molecular Weight491.85 g/mol
Exact Mass491.13
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H30ClN5.HI/c1-3-21-19(22-12-15-7-9-24(2)13-15)23-17-8-10-25(14-17)18-6-4-5-16(20)11-18;/h4-6,11,15,17H,3,7-10,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyCBMJSUJLMMJGIR-UHFFFAOYSA-N
XLogP3.04
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 53.04
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109463809
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 109463820
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
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-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 109463949
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 109462723

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 109463637) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)C1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CBMJSUJLMMJGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5.HI/c1-3-21-19(22-12-15-7-9-24(2)13-15)23-17-8-10-25(14-17)18-6-4-5-16(20)11-18;/h4-6,11,15,17H,3,7-10,12-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 491.85 g/mol, XLogP of 3.04, 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-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109463637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).