1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C19H27ClN6O — CID 111555025

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCCN1CCCCC1
InChIInChI=1S/C19H27ClN6O/c1-21-19(23-11-14-26-12-3-2-4-13-26)22-10-9-17-24-18(25-27-17)15-5-7-16(20)8-6-15/h5-8H,2-4,9-14H2,1H3,(H2,21,22,23)
InChIKeyZAMKGQRQKSCUIX-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.58
Rot. Bonds7

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111555025) has the molecular formula C19H27ClN6O and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111555025
Molecular FormulaC19H27ClN6O
Molecular Weight390.92 g/mol
Exact Mass390.19
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCCN1CCCCC1
InChIInChI=1S/C19H27ClN6O/c1-21-19(23-11-14-26-12-3-2-4-13-26)22-10-9-17-24-18(25-27-17)15-5-7-16(20)8-6-15/h5-8H,2-4,9-14H2,1H3,(H2,21,22,23)
InChIKeyZAMKGQRQKSCUIX-UHFFFAOYSA-N
XLogP2.58
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.58
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

N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612296
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 75533491
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111982089
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111982088
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111554889
1-(4-chlorophenyl)-3-[4-[5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 25222228
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111554859

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111555025) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCCN1CCCCC1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is ZAMKGQRQKSCUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O/c1-21-19(23-11-14-26-12-3-2-4-13-26)22-10-9-17-24-18(25-27-17)15-5-7-16(20)8-6-15/h5-8H,2-4,9-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 390.92 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111555025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).