1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine

C21H33N5O — CID 111760027

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCc1c(C)noc1C)c1ccccc1
InChIInChI=1S/C21H33N5O/c1-6-26(7-2)20(18-11-9-8-10-12-18)15-24-21(22-5)23-14-13-19-16(3)25-27-17(19)4/h8-12,20H,6-7,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyUHOBLOMNFZRLCD-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.08
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111760027) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111760027
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCc1c(C)noc1C)c1ccccc1
InChIInChI=1S/C21H33N5O/c1-6-26(7-2)20(18-11-9-8-10-12-18)15-24-21(22-5)23-14-13-19-16(3)25-27-17(19)4/h8-12,20H,6-7,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyUHOBLOMNFZRLCD-UHFFFAOYSA-N
XLogP3.08
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.08
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

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111010864
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2,3-diphenylpropyl)-2-methylguanidine
CID 109389801
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111791382
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760021
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760081
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine (CID 111760027) is 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCCc1c(C)noc1C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is UHOBLOMNFZRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-6-26(7-2)20(18-11-9-8-10-12-18)15-24-21(22-5)23-14-13-19-16(3)25-27-17(19)4/h8-12,20H,6-7,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 371.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111760027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).