1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111390350

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCCOCC1CCCO1)c1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-25(19-10-5-4-6-11-19)15-8-13-23-21(22-2)24-14-9-16-26-18-20-12-7-17-27-20;/h4-6,10-11,20H,3,7-9,12-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyDLJHYCIRHBWBJL-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.27
Rot. Bonds12

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111390350) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111390350
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCCOCC1CCCO1)c1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-25(19-10-5-4-6-11-19)15-8-13-23-21(22-2)24-14-9-16-26-18-20-12-7-17-27-20;/h4-6,10-11,20H,3,7-9,12-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyDLJHYCIRHBWBJL-UHFFFAOYSA-N
XLogP3.27
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(N-ethylanilino)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786771
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409866
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111390373
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840246
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408046
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111390350) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN(CCCN/C(=N/C)NCCCOCC1CCCO1)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DLJHYCIRHBWBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-3-25(19-10-5-4-6-11-19)15-8-13-23-21(22-2)24-14-9-16-26-18-20-12-7-17-27-20;/h4-6,10-11,20H,3,7-9,12-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111390350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).