[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C28H28N4O4 — CID 24519008

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OCC(=O)N(C)Cc4ccc(N(C)C)cc4)cc3)o2)cc1
InChIInChI=1S/C28H28N4O4/c1-19-5-9-21(10-6-19)26-29-30-27(36-26)22-11-13-23(14-12-22)28(34)35-18-25(33)32(4)17-20-7-15-24(16-8-20)31(2)3/h5-16H,17-18H2,1-4H3
InChIKeyNLPBZIYKINLHSX-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.59
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 24519008) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID24519008
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OCC(=O)N(C)Cc4ccc(N(C)C)cc4)cc3)o2)cc1
InChIInChI=1S/C28H28N4O4/c1-19-5-9-21(10-6-19)26-29-30-27(36-26)22-11-13-23(14-12-22)28(34)35-18-25(33)32(4)17-20-7-15-24(16-8-20)31(2)3/h5-16H,17-18H2,1-4H3
InChIKeyNLPBZIYKINLHSX-UHFFFAOYSA-N
XLogP4.59
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24518982
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 25360515
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503374
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 78801197
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081759
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 24519008) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1ccc(-c2nnc(-c3ccc(C(=O)OCC(=O)N(C)Cc4ccc(N(C)C)cc4)cc3)o2)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is NLPBZIYKINLHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-5-9-21(10-6-19)26-29-30-27(36-26)22-11-13-23(14-12-22)28(34)35-18-25(33)32(4)17-20-7-15-24(16-8-20)31(2)3/h5-16H,17-18H2,1-4H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 484.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 24519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).