1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C24H35IN4O3 — CID 111296926

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C24H34N4O3.HI/c1-25-24(27(2)17-19-9-10-22(30-4)14-23(19)31-5)26-15-18-11-12-28(16-18)20-7-6-8-21(13-20)29-3;/h6-10,13-14,18H,11-12,15-17H2,1-5H3,(H,25,26);1H
InChIKeyILWUSKUDRRCYCB-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.86
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111296926) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111296926
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C24H34N4O3.HI/c1-25-24(27(2)17-19-9-10-22(30-4)14-23(19)31-5)26-15-18-11-12-28(16-18)20-7-6-8-21(13-20)29-3;/h6-10,13-14,18H,11-12,15-17H2,1-5H3,(H,25,26);1H
InChIKeyILWUSKUDRRCYCB-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
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-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111296608
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111297072
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111296926) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ILWUSKUDRRCYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-25-24(27(2)17-19-9-10-22(30-4)14-23(19)31-5)26-15-18-11-12-28(16-18)20-7-6-8-21(13-20)29-3;/h6-10,13-14,18H,11-12,15-17H2,1-5H3,(H,25,26);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111296926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).