2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine

C17H32N6O — CID 111780289

IUPAC2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCc2nc(C(C)C)no2)CC1
InChIInChI=1S/C17H32N6O/c1-5-10-23-11-7-14(8-12-23)20-17(18-4)19-9-6-15-21-16(13(2)3)22-24-15/h13-14H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyJRWVKKFZFQIPHH-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.77
Rot. Bonds7

About 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111780289) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111780289
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCc2nc(C(C)C)no2)CC1
InChIInChI=1S/C17H32N6O/c1-5-10-23-11-7-14(8-12-23)20-17(18-4)19-9-6-15-21-16(13(2)3)22-24-15/h13-14H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyJRWVKKFZFQIPHH-UHFFFAOYSA-N
XLogP1.77
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.77
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

1-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780278
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316333
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554084
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317818
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317817
2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080327
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017431
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780239
2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111019371
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
2-methyl-1-(2-naphthalen-1-ylethyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111780289) is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCc2nc(C(C)C)no2)CC1.
What is the InChIKey of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is JRWVKKFZFQIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-5-10-23-11-7-14(8-12-23)20-17(18-4)19-9-6-15-21-16(13(2)3)22-24-15/h13-14H,5-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 336.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111780289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).