1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C19H35IN4O — CID 111944556

IUPAC1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-24-14-8-7-13-21-19(20-3)22-15-18(23(4)5)17-11-9-16(2)10-12-17;/h9-12,18H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyOHOLLGOPEXCPPD-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.20
Rot. Bonds10

About 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111944556) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111944556
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-24-14-8-7-13-21-19(20-3)22-15-18(23(4)5)17-11-9-16(2)10-12-17;/h9-12,18H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyOHOLLGOPEXCPPD-UHFFFAOYSA-N
XLogP3.20
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.20
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-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895426
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945108
1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945531
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111755386

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111944556) is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is OHOLLGOPEXCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-6-24-14-8-7-13-21-19(20-3)22-15-18(23(4)5)17-11-9-16(2)10-12-17;/h9-12,18H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111944556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).