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

C20H29ClN6O — CID 111791621

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3cccc(Cl)c3)no2)NCC)CC1
InChIInChI=1S/C20H29ClN6O/c1-3-10-27-11-8-17(9-12-27)24-20(22-4-2)23-14-18-25-19(26-28-18)15-6-5-7-16(21)13-15/h5-7,13,17H,3-4,8-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyLYUUKNVHQGZMNH-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.32
Rot. Bonds7

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

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111791621) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111791621
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3cccc(Cl)c3)no2)NCC)CC1
InChIInChI=1S/C20H29ClN6O/c1-3-10-27-11-8-17(9-12-27)24-20(22-4-2)23-14-18-25-19(26-28-18)15-6-5-7-16(21)13-15/h5-7,13,17H,3-4,8-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyLYUUKNVHQGZMNH-UHFFFAOYSA-N
XLogP3.32
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.32
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-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentyl-3-ethylguanidine
CID 111790966
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111588255
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814961
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119147941
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 110987529
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018582
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
CID 111612767
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111791621) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2nc(-c3cccc(Cl)c3)no2)NCC)CC1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is LYUUKNVHQGZMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-3-10-27-11-8-17(9-12-27)24-20(22-4-2)23-14-18-25-19(26-28-18)15-6-5-7-16(21)13-15/h5-7,13,17H,3-4,8-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 404.95 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111791621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).