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

C19H33IN4O2 — CID 111679669

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)C1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-23-10-9-16(14-23)13-22-19(20-3)21-12-15(2)25-18-8-6-7-17(11-18)24-4;/h6-8,11,15-16H,5,9-10,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyIPNJIKHPQOIBSJ-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.59
Rot. Bonds8

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

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111679669) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111679669
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)C1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-23-10-9-16(14-23)13-22-19(20-3)21-12-15(2)25-18-8-6-7-17(11-18)24-4;/h6-8,11,15-16H,5,9-10,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyIPNJIKHPQOIBSJ-UHFFFAOYSA-N
XLogP2.59
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.59
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-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111680585
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111679513
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111682035
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679749
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679128
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111878200
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111679506
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111681483
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111679669) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is IPNJIKHPQOIBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-5-23-10-9-16(14-23)13-22-19(20-3)21-12-15(2)25-18-8-6-7-17(11-18)24-4;/h6-8,11,15-16H,5,9-10,12-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111679669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).