N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C30H41Cl2N3O4 — CID 70135757

IUPACN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3.C15H23NO/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-8H,1-5H3;6-10,12H,11H2,1-5H3
InChIKeyWPYQZMQLUILOLL-UHFFFAOYSA-N
MW578.58 g/mol
LogP7.69
Rot. Bonds6

About N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 70135757) has the molecular formula C30H41Cl2N3O4 and a molecular weight of 578.58 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID70135757
Molecular FormulaC30H41Cl2N3O4
Molecular Weight578.58 g/mol
Exact Mass577.25
IUPAC NameN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3.C15H23NO/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-8H,1-5H3;6-10,12H,11H2,1-5H3
InChIKeyWPYQZMQLUILOLL-UHFFFAOYSA-N
XLogP7.69
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 70135757) is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.
What is the InChIKey of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is WPYQZMQLUILOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C15H23NO/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-8H,1-5H3;6-10,12H,11H2,1-5H3.
What are the key properties of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 578.58 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70135757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).