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

C25H35IN4O3 — CID 111241028

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H34N4O3.HI/c1-5-26-25(28(2)16-14-19-10-13-22(31-3)23(17-19)32-4)27-18-20-8-11-21(12-9-20)29-15-6-7-24(29)30;/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,26,27);1H
InChIKeyFNKKICIXESNYTD-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.09
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111241028) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111241028
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H34N4O3.HI/c1-5-26-25(28(2)16-14-19-10-13-22(31-3)23(17-19)32-4)27-18-20-8-11-21(12-9-20)29-15-6-7-24(29)30;/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,26,27);1H
InChIKeyFNKKICIXESNYTD-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.09
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413547
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111241420
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111787575
N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010085
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111241421
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111388969
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111241028) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FNKKICIXESNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-5-26-25(28(2)16-14-19-10-13-22(31-3)23(17-19)32-4)27-18-20-8-11-21(12-9-20)29-15-6-7-24(29)30;/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 4.09, 9 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]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111241028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).