1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide

C15H24ClIN4O — CID 111916928

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C15H23ClN4O.HI/c1-4-18-15(17-2)19-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-3;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyTYHNJYYKLOVUJV-UHFFFAOYSA-N
MW438.74 g/mol
LogP2.73
Rot. Bonds4

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide (PubChem CID 111916928) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
PubChem CID111916928
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1.I
InChIInChI=1S/C15H23ClN4O.HI/c1-4-18-15(17-2)19-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-3;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyTYHNJYYKLOVUJV-UHFFFAOYSA-N
XLogP2.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 52.73
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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine
CID 111917587
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917226
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119150423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide (CID 111916928) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide is CCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1.I.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide?
The InChIKey is TYHNJYYKLOVUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-4-18-15(17-2)19-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-3;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111916928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).