N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid

C32H36N4O7 — CID 44533087

IUPACN-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(C(C)C)c(OCCN(C)C)c4)cc3)c(C)c2)no1.O=C(O)C(=O)O
InChIInChI=1S/C30H34N4O3.C2H2O4/c1-19(2)26-14-12-25(18-28(26)36-16-15-34(5)6)32-30(35)23-9-7-22(8-10-23)27-13-11-24(17-20(27)3)29-31-21(4)37-33-29;3-1(4)2(5)6/h7-14,17-19H,15-16H2,1-6H3,(H,32,35);(H,3,4)(H,5,6)
InChIKeyWCFHMIIAGXSZHX-UHFFFAOYSA-N
MW588.66 g/mol
LogP5.49
Rot. Bonds9

About N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid

N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid (PubChem CID 44533087) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid
PubChem CID44533087
Molecular FormulaC32H36N4O7
Molecular Weight588.66 g/mol
Exact Mass588.26
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(C(C)C)c(OCCN(C)C)c4)cc3)c(C)c2)no1.O=C(O)C(=O)O
InChIInChI=1S/C30H34N4O3.C2H2O4/c1-19(2)26-14-12-25(18-28(26)36-16-15-34(5)6)32-30(35)23-9-7-22(8-10-23)27-13-11-24(17-20(27)3)29-31-21(4)37-33-29;3-1(4)2(5)6/h7-14,17-19H,15-16H2,1-6H3,(H,32,35);(H,3,4)(H,5,6)
InChIKeyWCFHMIIAGXSZHX-UHFFFAOYSA-N
XLogP5.49
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid (CID 44533087) is N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(C(C)C)c(OCCN(C)C)c4)cc3)c(C)c2)no1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid?
The InChIKey is WCFHMIIAGXSZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C2H2O4/c1-19(2)26-14-12-25(18-28(26)36-16-15-34(5)6)32-30(35)23-9-7-22(8-10-23)27-13-11-24(17-20(27)3)29-31-21(4)37-33-29;3-1(4)2(5)6/h7-14,17-19H,15-16H2,1-6H3,(H,32,35);(H,3,4)(H,5,6).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid?
N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid has a molecular weight of 588.66 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid is sourced from PubChem (CID 44533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).