4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

C23H28N4O3 — CID 164688280

IUPAC4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
SMILESCCc1nc(CN(C)C(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)no1
InChIInChI=1S/C23H28N4O3/c1-5-22-24-21(25-30-22)14-27(4)23(29)18-9-7-17(8-10-18)20-11-6-16(13-26(2)3)12-19(20)15-28/h6-12,28H,5,13-15H2,1-4H3
InChIKeyMDFBWLXNJYNFRJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.13
Rot. Bonds8

About 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide (PubChem CID 164688280) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
PubChem CID164688280
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
SMILESCCc1nc(CN(C)C(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)no1
InChIInChI=1S/C23H28N4O3/c1-5-22-24-21(25-30-22)14-27(4)23(29)18-9-7-17(8-10-18)20-11-6-16(13-26(2)3)12-19(20)15-28/h6-12,28H,5,13-15H2,1-4H3
InChIKeyMDFBWLXNJYNFRJ-UHFFFAOYSA-N
XLogP3.13
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70745592
N-[[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]propanamide
CID 153384065
[5-[(dimethylamino)methyl]-2-[4-(1-ethoxyethyl)phenyl]phenyl]methanol
CID 163312169
4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 162628174
[5-[(dimethylamino)methyl]-2-[4-(1-methoxyethyl)phenyl]phenyl]methanol
CID 163304853
1-cyclopropyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172655430
N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methyl-4-pyridinyl)benzamide
CID 119064683
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide
CID 29027206
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56510606
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 79089394
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 56510089

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide (CID 164688280) is 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide is CCc1nc(CN(C)C(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)no1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide?
The InChIKey is MDFBWLXNJYNFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-5-22-24-21(25-30-22)14-27(4)23(29)18-9-7-17(8-10-18)20-11-6-16(13-26(2)3)12-19(20)15-28/h6-12,28H,5,13-15H2,1-4H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide?
4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide has a molecular weight of 408.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 164688280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).