1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C18H30ClIN4O — CID 111680585

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCC(C)Oc2ccc(Cl)cc2)C1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-4-23-10-9-15(13-23)12-22-18(20-3)21-11-14(2)24-17-7-5-16(19)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyHNDUVKYCJVQJAT-UHFFFAOYSA-N
MW480.82 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111680585) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111680585
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCC(C)Oc2ccc(Cl)cc2)C1.I
InChIInChI=1S/C18H29ClN4O.HI/c1-4-23-10-9-15(13-23)12-22-18(20-3)21-11-14(2)24-17-7-5-16(19)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyHNDUVKYCJVQJAT-UHFFFAOYSA-N
XLogP3.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 53.23
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-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[2-(4-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111685068
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111682035
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111678423
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111678697
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710853
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111680585) is 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCC(C)Oc2ccc(Cl)cc2)C1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HNDUVKYCJVQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-4-23-10-9-15(13-23)12-22-18(20-3)21-11-14(2)24-17-7-5-16(19)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).