2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

C18H24ClN3O5 — CID 42797782

IUPAC2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
SMILESCCC(C)C(NC(=O)CCl)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C18H24ClN3O5/c1-6-10(2)15(20-14(23)9-19)18-21-17(22-27-18)11-7-12(24-3)16(26-5)13(8-11)25-4/h7-8,10,15H,6,9H2,1-5H3,(H,20,23)
InChIKeyRVQAHHJFWASTLU-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.20
Rot. Bonds9

About 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide (PubChem CID 42797782) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
PubChem CID42797782
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
SMILESCCC(C)C(NC(=O)CCl)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C18H24ClN3O5/c1-6-10(2)15(20-14(23)9-19)18-21-17(22-27-18)11-7-12(24-3)16(26-5)13(8-11)25-4/h7-8,10,15H,6,9H2,1-5H3,(H,20,23)
InChIKeyRVQAHHJFWASTLU-UHFFFAOYSA-N
XLogP3.20
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 93117452
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 93071124
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 42797916
1-ethoxy-3-[[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]propan-2-ol
CID 42839107
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441
(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915243
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium
CID 7205119
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The IUPAC name of 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide (CID 42797782) is 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide is CCC(C)C(NC(=O)CCl)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1.
What is the InChIKey of 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The InChIKey is RVQAHHJFWASTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-6-10(2)15(20-14(23)9-19)18-21-17(22-27-18)11-7-12(24-3)16(26-5)13(8-11)25-4/h7-8,10,15H,6,9H2,1-5H3,(H,20,23).
What are the key properties of 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide is sourced from PubChem (CID 42797782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).