2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

C20H29N5O — CID 111020105

IUPAC2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C20H29N5O/c1-3-11-25-12-9-17(10-13-25)23-20(21-2)22-15-18-14-19(26-24-18)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyFMXROTWTKDSABD-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.88
Rot. Bonds6

About 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111020105) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111020105
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C20H29N5O/c1-3-11-25-12-9-17(10-13-25)23-20(21-2)22-15-18-14-19(26-24-18)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyFMXROTWTKDSABD-UHFFFAOYSA-N
XLogP2.88
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.88
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-(4-methylcyclohexyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111256219
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780239
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018011
2-methyl-1-(1-propylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111018071
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018628
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018941
2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827231
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111020105) is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCc2cc(-c3ccccc3)on2)CC1.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is FMXROTWTKDSABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-11-25-12-9-17(10-13-25)23-20(21-2)22-15-18-14-19(26-24-18)16-7-5-4-6-8-16/h4-8,14,17H,3,9-13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111020105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).