1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H36IN5O2 — CID 111029033

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-9-12-25-13-15-28-16-14-25)24-17-19(26-10-5-6-11-26)18-7-3-4-8-20(18)27-2;/h3-4,7-8,19H,5-6,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyXCPWXRJWTOVJEU-UHFFFAOYSA-N
MW517.46 g/mol
LogP1.95
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111029033) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111029033
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-9-12-25-13-15-28-16-14-25)24-17-19(26-10-5-6-11-26)18-7-3-4-8-20(18)27-2;/h3-4,7-8,19H,5-6,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyXCPWXRJWTOVJEU-UHFFFAOYSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322969
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054780
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111765691
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322569
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642056
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111029033) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCC(c1ccccc1OC)N1CCCC1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is XCPWXRJWTOVJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-22-21(23-9-12-25-13-15-28-16-14-25)24-17-19(26-10-5-6-11-26)18-7-3-4-8-20(18)27-2;/h3-4,7-8,19H,5-6,9-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).