1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H35N5O2 — CID 111584222

IUPAC1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H35N5O2/c1-6-27(7-2)12-13-28-21-11-9-8-10-18(21)15-24-22(23-5)25-16-19-14-20(17(3)4)26-29-19/h8-11,14,17H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyFFDWSGRZLMRFDI-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.38
Rot. Bonds11

About 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584222) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584222
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H35N5O2/c1-6-27(7-2)12-13-28-21-11-9-8-10-18(21)15-24-22(23-5)25-16-19-14-20(17(3)4)26-29-19/h8-11,14,17H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyFFDWSGRZLMRFDI-UHFFFAOYSA-N
XLogP3.38
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.38
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'}

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Related Compounds

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111584937
2-methyl-1-[2-(2-phenylphenoxy)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585365
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674870
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674869
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586522
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705144
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111586764
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585663
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584690
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676420

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584222) is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is FFDWSGRZLMRFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-6-27(7-2)12-13-28-21-11-9-8-10-18(21)15-24-22(23-5)25-16-19-14-20(17(3)4)26-29-19/h8-11,14,17H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).