1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine

C19H28ClN5O2 — CID 111612453

IUPAC1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/Cc1nc(-c2cccc(Cl)c2)no1)NCC
InChIInChI=1S/C19H28ClN5O2/c1-3-5-11-26-12-7-10-22-19(21-4-2)23-14-17-24-18(25-27-17)15-8-6-9-16(20)13-15/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyLFUOZMQIKSYSHI-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.65
Rot. Bonds11

About 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine

1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (PubChem CID 111612453) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
PubChem CID111612453
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/Cc1nc(-c2cccc(Cl)c2)no1)NCC
InChIInChI=1S/C19H28ClN5O2/c1-3-5-11-26-12-7-10-22-19(21-4-2)23-14-17-24-18(25-27-17)15-8-6-9-16(20)13-15/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyLFUOZMQIKSYSHI-UHFFFAOYSA-N
XLogP3.65
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111612616
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentyl-3-ethylguanidine
CID 111790966
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
CID 111612625
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111612479
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791621
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111612799

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (CID 111612453) is 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is CCCCOCCCN/C(=N/Cc1nc(-c2cccc(Cl)c2)no1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The InChIKey is LFUOZMQIKSYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O2/c1-3-5-11-26-12-7-10-22-19(21-4-2)23-14-17-24-18(25-27-17)15-8-6-9-16(20)13-15/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine has a molecular weight of 393.92 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111612453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).