1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide

C18H32IN3O2 — CID 111641223

IUPAC1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-6-14-22-3)21-13-11-15(2)16-7-9-17(23-4)10-8-16;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXCIZWUUIWPSOOJ-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.40
Rot. Bonds10

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

1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111641223) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111641223
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-6-14-22-3)21-13-11-15(2)16-7-9-17(23-4)10-8-16;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXCIZWUUIWPSOOJ-UHFFFAOYSA-N
XLogP3.40
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641089
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111641243
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide (CID 111641223) is 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is XCIZWUUIWPSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-19-18(20-12-6-14-22-3)21-13-11-15(2)16-7-9-17(23-4)10-8-16;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111641223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).