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

C19H29N5O — CID 111080237

IUPAC1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C19H29N5O/c1-5-14(4)15-8-10-16(11-9-15)22-19(20)21-12-6-7-17-23-18(13(2)3)24-25-17/h8-11,13-14H,5-7,12H2,1-4H3,(H3,20,21,22)
InChIKeyYSHTXCSIPRQSDI-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.07
Rot. Bonds8

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

1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111080237) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111080237
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C19H29N5O/c1-5-14(4)15-8-10-16(11-9-15)22-19(20)21-12-6-7-17-23-18(13(2)3)24-25-17/h8-11,13-14H,5-7,12H2,1-4H3,(H3,20,21,22)
InChIKeyYSHTXCSIPRQSDI-UHFFFAOYSA-N
XLogP4.07
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080317
1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042581
1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080230
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721421
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-propan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809405
1,1,3,3-tetramethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080287

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111080237) is 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCC(C)c1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is YSHTXCSIPRQSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-5-14(4)15-8-10-16(11-9-15)22-19(20)21-12-6-7-17-23-18(13(2)3)24-25-17/h8-11,13-14H,5-7,12H2,1-4H3,(H3,20,21,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 343.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111080237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).