N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

C27H28N4O3 — CID 10276091

IUPACN-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1CN(C)C
InChIInChI=1S/C27H28N4O3/c1-17-6-7-21(27-30-29-18(2)34-27)15-24(17)19-8-10-20(11-9-19)26(32)28-23-12-13-25(33-5)22(14-23)16-31(3)4/h6-15H,16H2,1-5H3,(H,28,32)
InChIKeyXAVJVKOYBFLPSZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (PubChem CID 10276091) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
PubChem CID10276091
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1CN(C)C
InChIInChI=1S/C27H28N4O3/c1-17-6-7-21(27-30-29-18(2)34-27)15-24(17)19-8-10-20(11-9-19)26(32)28-23-12-13-25(33-5)22(14-23)16-31(3)4/h6-15H,16H2,1-5H3,(H,28,32)
InChIKeyXAVJVKOYBFLPSZ-UHFFFAOYSA-N
XLogP5.34
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (CID 10276091) is N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1CN(C)C.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The InChIKey is XAVJVKOYBFLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-6-7-21(27-30-29-18(2)34-27)15-24(17)19-8-10-20(11-9-19)26(32)28-23-12-13-25(33-5)22(14-23)16-31(3)4/h6-15H,16H2,1-5H3,(H,28,32).
What are the key properties of N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 10276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).