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

C18H30ClIN4O — CID 109462723

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-5-20-17(21-13-18(2,3)24-4)22-15-9-10-23(12-15)16-8-6-7-14(19)11-16;/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyZNWQCSZQQCNVAN-UHFFFAOYSA-N
MW480.82 g/mol
LogP3.52
Rot. Bonds6

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 109462723) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID109462723
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-5-20-17(21-13-18(2,3)24-4)22-15-9-10-23(12-15)16-8-6-7-14(19)11-16;/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyZNWQCSZQQCNVAN-UHFFFAOYSA-N
XLogP3.52
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 53.52
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-methoxy-2-methylpropyl)guanidine
CID 109462724
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-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide
CID 109463776
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
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-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
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
N-butan-2-yl-3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109463225
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109463642

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 109462723) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ZNWQCSZQQCNVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-5-20-17(21-13-18(2,3)24-4)22-15-9-10-23(12-15)16-8-6-7-14(19)11-16;/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 3.52, 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-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109462723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).