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

C30H34N4O4 — CID 83283246

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(CCN(CCc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H34N4O4/c1-21-6-9-24(10-7-21)30(35)34(18-16-22-8-15-26(36-4)27(20-22)37-5)19-17-28-31-29(32-38-28)23-11-13-25(14-12-23)33(2)3/h6-15,20H,16-19H2,1-5H3
InChIKeyHNBPZCLIHOVYIP-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.06
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide (PubChem CID 83283246) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide
PubChem CID83283246
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(CCN(CCc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H34N4O4/c1-21-6-9-24(10-7-21)30(35)34(18-16-22-8-15-26(36-4)27(20-22)37-5)19-17-28-31-29(32-38-28)23-11-13-25(14-12-23)33(2)3/h6-15,20H,16-19H2,1-5H3
InChIKeyHNBPZCLIHOVYIP-UHFFFAOYSA-N
XLogP5.06
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 46133782
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 42809074
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 42797806
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N,N-dimethyl-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 50769325
N-benzyl-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-fluorobenzamide
CID 83283231
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
3-fluoro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 83285272
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 46129136
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-4-methoxybenzamide
CID 6494677

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide (CID 83283246) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide is COc1ccc(CCN(CCc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide?
The InChIKey is HNBPZCLIHOVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-21-6-9-24(10-7-21)30(35)34(18-16-22-8-15-26(36-4)27(20-22)37-5)19-17-28-31-29(32-38-28)23-11-13-25(14-12-23)33(2)3/h6-15,20H,16-19H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 83283246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).