1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C20H37IN4O2 — CID 109460189

IUPAC1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H36N4O2.HI/c1-6-21-20(22-12-13-24(7-2)17(3)4)23-18-10-8-11-19(16-18)26-15-9-14-25-5;/h8,10-11,16-17H,6-7,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyQJCJHIUBEDMWCE-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.83
Rot. Bonds12

About 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460189) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
PubChem CID109460189
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(C)C)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H36N4O2.HI/c1-6-21-20(22-12-13-24(7-2)17(3)4)23-18-10-8-11-19(16-18)26-15-9-14-25-5;/h8,10-11,16-17H,6-7,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyQJCJHIUBEDMWCE-UHFFFAOYSA-N
XLogP3.83
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.83
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

N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460189) is 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CCN(CC)C(C)C)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The InChIKey is QJCJHIUBEDMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-6-21-20(22-12-13-24(7-2)17(3)4)23-18-10-8-11-19(16-18)26-15-9-14-25-5;/h8,10-11,16-17H,6-7,9,12-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).