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

C18H35N5O2 — CID 111239713

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC
InChIInChI=1S/C18H35N5O2/c1-5-7-13-24-14-9-12-21-18(19-6-2)20-11-8-10-16-22-17(15(3)4)23-25-16/h15H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyVPWCGYLAJPKJEN-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.89
Rot. Bonds13

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

1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111239713) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111239713
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC
InChIInChI=1S/C18H35N5O2/c1-5-7-13-24-14-9-12-21-18(19-6-2)20-11-8-10-16-22-17(15(3)4)23-25-16/h15H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyVPWCGYLAJPKJEN-UHFFFAOYSA-N
XLogP2.89
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.89
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-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111343832
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111946480
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554199
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883741
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111717703
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111221835
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111353714
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111932318

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111239713) is 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCCCOCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is VPWCGYLAJPKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-5-7-13-24-14-9-12-21-18(19-6-2)20-11-8-10-16-22-17(15(3)4)23-25-16/h15H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 353.51 g/mol, XLogP of 2.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111239713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).