1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

C16H27N3O — CID 110967302

IUPAC1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NC(C)(C)C
InChIInChI=1S/C16H27N3O/c1-6-17-15(19-16(3,4)5)18-12-13-10-8-9-11-14(13)20-7-2/h8-11H,6-7,12H2,1-5H3,(H2,17,18,19)
InChIKeyWRHRNZXLSSHVEO-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.94
Rot. Bonds5

About 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 110967302) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID110967302
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NC(C)(C)C
InChIInChI=1S/C16H27N3O/c1-6-17-15(19-16(3,4)5)18-12-13-10-8-9-11-14(13)20-7-2/h8-11H,6-7,12H2,1-5H3,(H2,17,18,19)
InChIKeyWRHRNZXLSSHVEO-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (CID 110967302) is 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1OCC)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is WRHRNZXLSSHVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-17-15(19-16(3,4)5)18-12-13-10-8-9-11-14(13)20-7-2/h8-11H,6-7,12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 277.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 110967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).