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

C21H33N5O2 — CID 111593690

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C21H33N5O2/c1-6-22-20(26-15-19-24-14-18(28-19)21(2,3)4)25-13-16-7-9-17(10-8-16)23-11-12-27-5/h7-10,14,23H,6,11-13,15H2,1-5H3,(H2,22,25,26)
InChIKeyZNIAZYQTAFILNY-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.29
Rot. Bonds9

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (PubChem CID 111593690) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
PubChem CID111593690
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C21H33N5O2/c1-6-22-20(26-15-19-24-14-18(28-19)21(2,3)4)25-13-16-7-9-17(10-8-16)23-11-12-27-5/h7-10,14,23H,6,11-13,15H2,1-5H3,(H2,22,25,26)
InChIKeyZNIAZYQTAFILNY-UHFFFAOYSA-N
XLogP3.29
TPSA83.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111595659
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 109429968
N-[4-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111593823
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
CID 111593838
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111594383
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111593467
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111595016
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine (CID 111593690) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
The InChIKey is ZNIAZYQTAFILNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-6-22-20(26-15-19-24-14-18(28-19)21(2,3)4)25-13-16-7-9-17(10-8-16)23-11-12-27-5/h7-10,14,23H,6,11-13,15H2,1-5H3,(H2,22,25,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine is sourced from PubChem (CID 111593690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).