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

C23H34IN3O3 — CID 111640693

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-6-24-23(26-16-18-7-12-21(28-4)22(15-18)29-5)25-14-13-17(2)19-8-10-20(27-3)11-9-19;/h7-12,15,17H,6,13-14,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyRBDUHPFOJPWCOK-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.58
Rot. Bonds10

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111640693) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
PubChem CID111640693
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-6-24-23(26-16-18-7-12-21(28-4)22(15-18)29-5)25-14-13-17(2)19-8-10-20(27-3)11-9-19;/h7-12,15,17H,6,13-14,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyRBDUHPFOJPWCOK-UHFFFAOYSA-N
XLogP4.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.58
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-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641089
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111988241
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111202070
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111640693) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The InChIKey is RBDUHPFOJPWCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-6-24-23(26-16-18-7-12-21(28-4)22(15-18)29-5)25-14-13-17(2)19-8-10-20(27-3)11-9-19;/h7-12,15,17H,6,13-14,16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.58, 10 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-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111640693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).