1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C18H33IN4O — CID 111783347

IUPAC1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/Cc1cccc(OC)c1)NCC.I
InChIInChI=1S/C18H32N4O.HI/c1-5-7-12-22(3)13-11-20-18(19-6-2)21-15-16-9-8-10-17(14-16)23-4;/h8-10,14H,5-7,11-13,15H2,1-4H3,(H2,19,20,21);1H
InChIKeyQMFQVTVVVOHRLK-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.10
Rot. Bonds10

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

1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111783347) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111783347
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/Cc1cccc(OC)c1)NCC.I
InChIInChI=1S/C18H32N4O.HI/c1-5-7-12-22(3)13-11-20-18(19-6-2)21-15-16-9-8-10-17(14-16)23-4;/h8-10,14H,5-7,11-13,15H2,1-4H3,(H2,19,20,21);1H
InChIKeyQMFQVTVVVOHRLK-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111251647
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111783347) is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCCCN(C)CCN/C(=N/Cc1cccc(OC)c1)NCC.I.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QMFQVTVVVOHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-7-12-22(3)13-11-20-18(19-6-2)21-15-16-9-8-10-17(14-16)23-4;/h8-10,14H,5-7,11-13,15H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).