N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C28H29N3O4 — CID 134030458

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1OCC
InChIInChI=1S/C28H29N3O4/c1-4-33-24-15-8-20(18-25(24)34-5-2)16-17-29-26(32)21-11-13-23(14-12-21)28-31-30-27(35-28)22-9-6-19(3)7-10-22/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,32)
InChIKeyJVOIEQCWOLHVCC-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.48
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 134030458) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID134030458
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1OCC
InChIInChI=1S/C28H29N3O4/c1-4-33-24-15-8-20(18-25(24)34-5-2)16-17-29-26(32)21-11-13-23(14-12-21)28-31-30-27(35-28)22-9-6-19(3)7-10-22/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,32)
InChIKeyJVOIEQCWOLHVCC-UHFFFAOYSA-N
XLogP5.48
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-[2-(3,4-diethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 26851304
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 26120167
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[2-(3,4-diethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 33239228
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53006218
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 78865180

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 134030458) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCOc1ccc(CCNC(=O)c2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is JVOIEQCWOLHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-33-24-15-8-20(18-25(24)34-5-2)16-17-29-26(32)21-11-13-23(14-12-21)28-31-30-27(35-28)22-9-6-19(3)7-10-22/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 134030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).