1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H37IN4O — CID 111401350

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(Cc1ccccc1)N(C)C.I
InChIInChI=1S/C20H36N4O.HI/c1-17(2)16-25-13-9-12-22-20(21-3)23-15-19(24(4)5)14-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyDCJJUEDWJCHUIJ-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.01
Rot. Bonds11

About 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401350) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401350
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(Cc1ccccc1)N(C)C.I
InChIInChI=1S/C20H36N4O.HI/c1-17(2)16-25-13-9-12-22-20(21-3)23-15-19(24(4)5)14-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyDCJJUEDWJCHUIJ-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.01
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)-3-phenylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405325
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896242
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
CID 111199726
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401350) is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC(Cc1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is DCJJUEDWJCHUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-17(2)16-25-13-9-12-22-20(21-3)23-15-19(24(4)5)14-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).