1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C22H32ClN5O2 — CID 111595358

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C22H32ClN5O2/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27)
InChIKeyFXKPEXCSNFELQQ-UHFFFAOYSA-N
MW433.98 g/mol
LogP3.36
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111595358) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111595358
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C22H32ClN5O2/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27)
InChIKeyFXKPEXCSNFELQQ-UHFFFAOYSA-N
XLogP3.36
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.36
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 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine 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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111594782
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706064
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961619
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111902135
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111593495
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676015
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111595241
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316342

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111595358) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is FXKPEXCSNFELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O2/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 433.98 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 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-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111595358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).