1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C21H35IN4O2 — CID 111679055

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(24-14-17-10-11-25(15-17)18-8-9-18)23-13-16(2)27-20-7-5-6-19(12-20)26-3;/h5-7,12,16-18H,4,8-11,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOKVKMWDNDBEFDO-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.12
Rot. Bonds9

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679055) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111679055
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(24-14-17-10-11-25(15-17)18-8-9-18)23-13-16(2)27-20-7-5-6-19(12-20)26-3;/h5-7,12,16-18H,4,8-11,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOKVKMWDNDBEFDO-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679749
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109476305
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111679265
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250385
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679055) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is OKVKMWDNDBEFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-22-21(24-14-17-10-11-25(15-17)18-8-9-18)23-13-16(2)27-20-7-5-6-19(12-20)26-3;/h5-7,12,16-18H,4,8-11,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).