1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C18H28N4O — CID 110966358

IUPAC1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)(C)C
InChIInChI=1S/C18H28N4O/c1-5-19-17(21-18(2,3)4)20-13-14-8-10-15(11-9-14)22-12-6-7-16(22)23/h8-11H,5-7,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyGSYINGQMWIVCMJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.67
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 110966358) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID110966358
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)(C)C
InChIInChI=1S/C18H28N4O/c1-5-19-17(21-18(2,3)4)20-13-14-8-10-15(11-9-14)22-12-6-7-16(22)23/h8-11H,5-7,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyGSYINGQMWIVCMJ-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.67
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-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949449
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 110966358) is 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is GSYINGQMWIVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-5-19-17(21-18(2,3)4)20-13-14-8-10-15(11-9-14)22-12-6-7-16(22)23/h8-11H,5-7,12-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 110966358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).