2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C21H37IN4O2 — CID 111202469

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24-15-18(16(2)3)25-11-7-8-12-25)23-14-17-9-10-19(26-4)20(13-17)27-5;/h9-10,13,16,18H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyJIFCPWRKYPYESH-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.50
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111202469) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111202469
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24-15-18(16(2)3)25-11-7-8-12-25)23-14-17-9-10-19(26-4)20(13-17)27-5;/h9-10,13,16,18H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyJIFCPWRKYPYESH-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.50
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111201737
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709947
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773
2-[3-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999772
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111200369
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012440
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111202469) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C(C)C)N1CCCC1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is JIFCPWRKYPYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-6-22-21(24-15-18(16(2)3)25-11-7-8-12-25)23-14-17-9-10-19(26-4)20(13-17)27-5;/h9-10,13,16,18H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111202469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).