N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide

C28H28ClN3O3 — CID 100750251

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide
SMILESCN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C28H28ClN3O3/c1-28(2,3)22-14-12-19(13-15-22)26-30-25(35-31-26)17-32(4)27(33)20-9-7-10-23(16-20)34-18-21-8-5-6-11-24(21)29/h5-16H,17-18H2,1-4H3
InChIKeyVHXCTLWTFINWQQ-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.54
Rot. Bonds7

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide (PubChem CID 100750251) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide
PubChem CID100750251
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide
SMILESCN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C28H28ClN3O3/c1-28(2,3)22-14-12-19(13-15-22)26-30-25(35-31-26)17-32(4)27(33)20-9-7-10-23(16-20)34-18-21-8-5-6-11-24(21)29/h5-16H,17-18H2,1-4H3
InChIKeyVHXCTLWTFINWQQ-UHFFFAOYSA-N
XLogP6.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-prop-2-enoxybenzamide
CID 7692848
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-propan-2-yloxybenzamide
CID 8779213
3-[(2-chlorophenyl)methoxy]-N,N-dimethylbenzamide
CID 13176467
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
3-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619
3-[(2-chlorophenyl)methoxy]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 100750097
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 100746776
3-[(2-chlorophenyl)methoxy]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 100750231
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 50874671
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide (CID 100750251) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide is CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide?
The InChIKey is VHXCTLWTFINWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-28(2,3)22-14-12-19(13-15-22)26-30-25(35-31-26)17-32(4)27(33)20-9-7-10-23(16-20)34-18-21-8-5-6-11-24(21)29/h5-16H,17-18H2,1-4H3.
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide has a molecular weight of 490.00 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-chlorophenyl)methoxy]-N-methylbenzamide is sourced from PubChem (CID 100750251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).