1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C18H30ClIN4O — CID 111894728

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-3-24-12-9-21-18(20-2)22-14-17(23-10-4-5-11-23)15-7-6-8-16(19)13-15;/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyYHYSYHLYXLFMEC-UHFFFAOYSA-N
MW480.82 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111894728) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111894728
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-3-24-12-9-21-18(20-2)22-14-17(23-10-4-5-11-23)15-7-6-8-16(19)13-15;/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyYHYSYHLYXLFMEC-UHFFFAOYSA-N
XLogP3.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
1-(2-butoxyethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346756
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933948
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701503
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961071
1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111945018
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111894728) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCC(c1cccc(Cl)c1)N1CCCC1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is YHYSYHLYXLFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-3-24-12-9-21-18(20-2)22-14-17(23-10-4-5-11-23)15-7-6-8-16(19)13-15;/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111894728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).