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

C17H28ClIN4O2S — CID 109463427

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C17H27ClN4O2S.HI/c1-3-19-17(20-9-5-11-25(2,23)24)21-15-8-10-22(13-15)16-7-4-6-14(18)12-16;/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNBCRQSGAXOLUJF-UHFFFAOYSA-N
MW514.86 g/mol
LogP2.53
Rot. Bonds7

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 109463427) has the molecular formula C17H28ClIN4O2S and a molecular weight of 514.86 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID109463427
Molecular FormulaC17H28ClIN4O2S
Molecular Weight514.86 g/mol
Exact Mass514.07
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C17H27ClN4O2S.HI/c1-3-19-17(20-9-5-11-25(2,23)24)21-15-8-10-22(13-15)16-7-4-6-14(18)12-16;/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNBCRQSGAXOLUJF-UHFFFAOYSA-N
XLogP2.53
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 109463456
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-methoxyethyl)guanidine
CID 109463252
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109464003
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109463642
N-butan-2-yl-3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109463225
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 109463427) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is NBCRQSGAXOLUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S.HI/c1-3-19-17(20-9-5-11-25(2,23)24)21-15-8-10-22(13-15)16-7-4-6-14(18)12-16;/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 514.86 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109463427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).