1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C20H31N5O — CID 111247767

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H31N5O/c1-15(2)25(16(3)4)12-11-22-20(21-5)23-14-18-13-19(26-24-18)17-9-7-6-8-10-17/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,21,22,23)
InChIKeySZMMHSNWNJWUMZ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.13
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 111247767) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID111247767
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H31N5O/c1-15(2)25(16(3)4)12-11-22-20(21-5)23-14-18-13-19(26-24-18)17-9-7-6-8-10-17/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,21,22,23)
InChIKeySZMMHSNWNJWUMZ-UHFFFAOYSA-N
XLogP3.13
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
1-(2-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111883063
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111783225
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111357982
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111395485
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111248533
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 111247767) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is SZMMHSNWNJWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15(2)25(16(3)4)12-11-22-20(21-5)23-14-18-13-19(26-24-18)17-9-7-6-8-10-17/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).