1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C24H35IN4O2 — CID 111241498

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-17-20-13-15-28(18-20)21-8-6-5-7-9-21)27(2)14-12-19-10-11-22(29-3)23(16-19)30-4;/h5-11,16,20H,12-15,17-18H2,1-4H3,(H,25,26);1H
InChIKeyHCOOIWAWTNPJNJ-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.90
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111241498) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111241498
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-17-20-13-15-28(18-20)21-8-6-5-7-9-21)27(2)14-12-19-10-11-22(29-3)23(16-19)30-4;/h5-11,16,20H,12-15,17-18H2,1-4H3,(H,25,26);1H
InChIKeyHCOOIWAWTNPJNJ-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
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
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111296926
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111288233
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111246064
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111241498) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2)C1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HCOOIWAWTNPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-25-24(26-17-20-13-15-28(18-20)21-8-6-5-7-9-21)27(2)14-12-19-10-11-22(29-3)23(16-19)30-4;/h5-11,16,20H,12-15,17-18H2,1-4H3,(H,25,26);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111241498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).