1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

C21H37N3O3 — CID 109462184

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H37N3O3/c1-5-22-21(23-16-18(10-11-25)14-17(2)3)24-19-8-6-9-20(15-19)27-13-7-12-26-4/h6,8-9,15,17-18,25H,5,7,10-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyXXKFAYIXUQQRLR-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.52
Rot. Bonds13

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109462184) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109462184
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H37N3O3/c1-5-22-21(23-16-18(10-11-25)14-17(2)3)24-19-8-6-9-20(15-19)27-13-7-12-26-4/h6,8-9,15,17-18,25H,5,7,10-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyXXKFAYIXUQQRLR-UHFFFAOYSA-N
XLogP3.52
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
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

methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-2-(2-hydroxy-2-pyridin-4-ylethyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462177
1-ethyl-2-[2-hydroxy-2-(3-methylphenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460885
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460247
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109460938
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109462184) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is XXKFAYIXUQQRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-5-22-21(23-16-18(10-11-25)14-17(2)3)24-19-8-6-9-20(15-19)27-13-7-12-26-4/h6,8-9,15,17-18,25H,5,7,10-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 379.55 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109462184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).