2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

C24H38N6O — CID 111593969

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H38N6O/c1-5-25-23(28-19-22-27-18-21(31-22)24(2,3)4)26-12-9-13-29-14-16-30(17-15-29)20-10-7-6-8-11-20/h6-8,10-11,18H,5,9,12-17,19H2,1-4H3,(H2,25,26,28)
InChIKeyJYGAAPCTANPTNV-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.24
Rot. Bonds8

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111593969) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111593969
Molecular FormulaC24H38N6O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H38N6O/c1-5-25-23(28-19-22-27-18-21(31-22)24(2,3)4)26-12-9-13-29-14-16-30(17-15-29)20-10-7-6-8-11-20/h6-8,10-11,18H,5,9,12-17,19H2,1-4H3,(H2,25,26,28)
InChIKeyJYGAAPCTANPTNV-UHFFFAOYSA-N
XLogP3.24
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111593968
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111595320
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111595101
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013944
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111593969) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is JYGAAPCTANPTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c1-5-25-23(28-19-22-27-18-21(31-22)24(2,3)4)26-12-9-13-29-14-16-30(17-15-29)20-10-7-6-8-11-20/h6-8,10-11,18H,5,9,12-17,19H2,1-4H3,(H2,25,26,28).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 426.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111593969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).