1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

C15H25N3O2 — CID 110966714

IUPAC1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-6-16-14(18-15(2,3)4)17-10-11-8-7-9-12(20-5)13(11)19/h7-9,19H,6,10H2,1-5H3,(H2,16,17,18)
InChIKeyLZKSNQNYZUZKCB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.25
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine

1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (PubChem CID 110966714) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
PubChem CID110966714
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-6-16-14(18-15(2,3)4)17-10-11-8-7-9-12(20-5)13(11)19/h7-9,19H,6,10H2,1-5H3,(H2,16,17,18)
InChIKeyLZKSNQNYZUZKCB-UHFFFAOYSA-N
XLogP2.25
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111989671
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351487
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (CID 110966714) is 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The InChIKey is LZKSNQNYZUZKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-6-16-14(18-15(2,3)4)17-10-11-8-7-9-12(20-5)13(11)19/h7-9,19H,6,10H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).