1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine

C20H35N3O3 — CID 109462186

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H35N3O3/c1-7-21-19(22-15-18(25-6)20(2,3)4)23-16-10-8-11-17(14-16)26-13-9-12-24-5/h8,10-11,14,18H,7,9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyHZVDKBDHMIVBGD-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.54
Rot. Bonds10

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109462186) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109462186
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H35N3O3/c1-7-21-19(22-15-18(25-6)20(2,3)4)23-16-10-8-11-17(14-16)26-13-9-12-24-5/h8,10-11,14,18H,7,9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyHZVDKBDHMIVBGD-UHFFFAOYSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.54
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'}

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Related Compounds

1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460678
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-ethyl-2-(2-hydroxy-2-pyridin-4-ylethyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462177
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-2-[2-hydroxy-2-(3-methylphenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460885
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462184
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460247
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109462186) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is HZVDKBDHMIVBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-7-21-19(22-15-18(25-6)20(2,3)4)23-16-10-8-11-17(14-16)26-13-9-12-24-5/h8,10-11,14,18H,7,9,12-13,15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 365.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109462186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).