4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C23H27N3O3 — CID 43973453

IUPAC4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1
InChIInChI=1S/C23H27N3O3/c1-4-5-14-28-20-12-10-19(11-13-20)22(27)24-23-26-25-21(29-23)15-17-6-8-18(9-7-17)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26,27)
InChIKeyDGDUGXSEOQAKJH-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.22
Rot. Bonds9

About 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43973453) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43973453
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1
InChIInChI=1S/C23H27N3O3/c1-4-5-14-28-20-12-10-19(11-13-20)22(27)24-23-26-25-21(29-23)15-17-6-8-18(9-7-17)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26,27)
InChIKeyDGDUGXSEOQAKJH-UHFFFAOYSA-N
XLogP5.22
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
CID 43975392
4-ethoxy-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975408
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 16917902
2-phenoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973535
4-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973708
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
4-acetyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973731
4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41226892
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 41226142
4-propan-2-yl-N-(4-propoxyphenyl)benzamide
CID 17177442
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43973453) is 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1.
What is the InChIKey of 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is DGDUGXSEOQAKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-5-14-28-20-12-10-19(11-13-20)22(27)24-23-26-25-21(29-23)15-17-6-8-18(9-7-17)16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26,27).
What are the key properties of 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43973453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).