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

C21H40N6O — CID 111594030

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C21H40N6O/c1-7-22-20(25-15-19-23-14-18(28-19)21(4,5)6)24-13-17(3)16-27-11-9-26(8-2)10-12-27/h14,17H,7-13,15-16H2,1-6H3,(H2,22,24,25)
InChIKeyCBMGWDZNJTXKPK-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.30
Rot. Bonds8

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine (PubChem CID 111594030) has the molecular formula C21H40N6O and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
PubChem CID111594030
Molecular FormulaC21H40N6O
Molecular Weight392.59 g/mol
Exact Mass392.33
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C21H40N6O/c1-7-22-20(25-15-19-23-14-18(28-19)21(4,5)6)24-13-17(3)16-27-11-9-26(8-2)10-12-27/h14,17H,7-13,15-16H2,1-6H3,(H2,22,24,25)
InChIKeyCBMGWDZNJTXKPK-UHFFFAOYSA-N
XLogP2.30
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111593128
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111595746
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111593076
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111594383

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine (CID 111594030) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
The InChIKey is CBMGWDZNJTXKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O/c1-7-22-20(25-15-19-23-14-18(28-19)21(4,5)6)24-13-17(3)16-27-11-9-26(8-2)10-12-27/h14,17H,7-13,15-16H2,1-6H3,(H2,22,24,25).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine has a molecular weight of 392.59 g/mol, XLogP of 2.30, 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-ethylpiperazin-1-yl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).