1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C17H28N4 — CID 111029760

IUPAC1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(c1ccccc1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-17(2,3)20-16(18)19-13-15(21-11-7-8-12-21)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H3,18,19,20)
InChIKeyJJNKIWUNPWAEDQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.53
Rot. Bonds4

About 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111029760) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111029760
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(c1ccccc1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-17(2,3)20-16(18)19-13-15(21-11-7-8-12-21)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H3,18,19,20)
InChIKeyJJNKIWUNPWAEDQ-UHFFFAOYSA-N
XLogP2.53
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.53
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-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111054522
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110884525
1-(1-methoxypropan-2-yl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029818
2-(2-phenyl-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111029804
2-(2-methylpropyl)-1-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029757
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054726
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1,1-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029763
1,1,3,3-tetramethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029781

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111029760) is 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CC(C)(C)N/C(N)=N/CC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is JJNKIWUNPWAEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-17(2,3)20-16(18)19-13-15(21-11-7-8-12-21)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.53, 4 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-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111029760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).