1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C19H35IN4O2 — CID 109408073

IUPAC1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N\C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-25-18(11-12-23(3)4)14-22-19(20-2)21-13-17(15-24)16-9-7-6-8-10-16;/h6-10,17-18,24H,5,11-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyJEWKLJLGJYRKQZ-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.90
Rot. Bonds11

About 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109408073) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109408073
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)CN/C(=N\C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-25-18(11-12-23(3)4)14-22-19(20-2)21-13-17(15-24)16-9-7-6-8-10-16;/h6-10,17-18,24H,5,11-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyJEWKLJLGJYRKQZ-UHFFFAOYSA-N
XLogP1.90
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
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-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410065
1-[4-(dimethylamino)-2-ethoxybutyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111975058
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
CID 109457563

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109408073) is 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is CCOC(CCN(C)C)CN/C(=N\C)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is JEWKLJLGJYRKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-5-25-18(11-12-23(3)4)14-22-19(20-2)21-13-17(15-24)16-9-7-6-8-10-16;/h6-10,17-18,24H,5,11-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109408073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).