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

C23H33IN4O2 — CID 111340182

IUPAC1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1CCN(c2ccccc2OC)C1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-14-12-19-8-4-6-10-21(19)28-2)26-16-18-13-15-27(17-18)20-9-5-7-11-22(20)29-3;/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyAEZVEDJGGDMYRL-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.56
Rot. Bonds8

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

1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111340182) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111340182
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCC1CCN(c2ccccc2OC)C1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-14-12-19-8-4-6-10-21(19)28-2)26-16-18-13-15-27(17-18)20-9-5-7-11-22(20)29-3;/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyAEZVEDJGGDMYRL-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.56
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-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191233
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111577605
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556475
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111972676
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371076
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111938533
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855682

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111340182) is 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCC1CCN(c2ccccc2OC)C1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AEZVEDJGGDMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-24-23(25-14-12-19-8-4-6-10-21(19)28-2)26-16-18-13-15-27(17-18)20-9-5-7-11-22(20)29-3;/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).