2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine

C17H27N3 — CID 110989487

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CC1
InChIInChI=1S/C17H27N3/c1-5-18-16(20-15-10-11-15)19-12-13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyJLRJLTWVKBNXOX-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.20
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine

2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine (PubChem CID 110989487) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
PubChem CID110989487
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CC1
InChIInChI=1S/C17H27N3/c1-5-18-16(20-15-10-11-15)19-12-13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyJLRJLTWVKBNXOX-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111978397
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine (CID 110989487) is 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine is CCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CC1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine?
The InChIKey is JLRJLTWVKBNXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-5-18-16(20-15-10-11-15)19-12-13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine?
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine has a molecular weight of 273.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine is sourced from PubChem (CID 110989487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).