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

C21H33N5O — CID 111585663

IUPAC1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCc2cc(C(C)C)no2)c1
InChIInChI=1S/C21H33N5O/c1-6-26(7-2)15-18-10-8-9-17(11-18)13-23-21(22-5)24-14-19-12-20(16(3)4)25-27-19/h8-12,16H,6-7,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyLFGNWJMNYYNUNU-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.51
Rot. Bonds9

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

1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585663) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111585663
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCc2cc(C(C)C)no2)c1
InChIInChI=1S/C21H33N5O/c1-6-26(7-2)15-18-10-8-9-17(11-18)13-23-21(22-5)24-14-19-12-20(16(3)4)25-27-19/h8-12,16H,6-7,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyLFGNWJMNYYNUNU-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675218
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587557
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111587225
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111585245
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584776
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111584733
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586490

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585663) is 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN(CC)Cc1cccc(CN/C(=N/C)NCc2cc(C(C)C)no2)c1.
What is the InChIKey of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is LFGNWJMNYYNUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-6-26(7-2)15-18-10-8-9-17(11-18)13-23-21(22-5)24-14-19-12-20(16(3)4)25-27-19/h8-12,16H,6-7,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).