1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C20H35N3O2 — CID 111690318

IUPAC1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCCOC
InChIInChI=1S/C20H35N3O2/c1-6-21-19(22-14-10-7-11-15-24-5)23-16-17-12-8-9-13-18(17)25-20(2,3)4/h8-9,12-13H,6-7,10-11,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyQSYMVZUNOFJUSW-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.74
Rot. Bonds10

About 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111690318) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111690318
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCCOC
InChIInChI=1S/C20H35N3O2/c1-6-21-19(22-14-10-7-11-15-24-5)23-16-17-12-8-9-13-18(17)25-20(2,3)4/h8-9,12-13H,6-7,10-11,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyQSYMVZUNOFJUSW-UHFFFAOYSA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.74
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'}

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Related Compounds

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690621
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111690318) is 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCCOC.
What is the InChIKey of 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is QSYMVZUNOFJUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-6-21-19(22-14-10-7-11-15-24-5)23-16-17-12-8-9-13-18(17)25-20(2,3)4/h8-9,12-13H,6-7,10-11,14-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111690318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).