N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C26H33N3O5 — CID 4787046

IUPACN-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)C(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-17(2)24(27-25(31)20-14-22(33-4)16-23(15-20)34-5)26(32)29-12-10-28(11-13-29)21-8-6-19(7-9-21)18(3)30/h6-9,14-17,24H,10-13H2,1-5H3,(H,27,31)
InChIKeyBYIZDTOSLXWTER-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.01
Rot. Bonds8

About N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 4787046) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID4787046
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC NameN-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)C(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-17(2)24(27-25(31)20-14-22(33-4)16-23(15-20)34-5)26(32)29-12-10-28(11-13-29)21-8-6-19(7-9-21)18(3)30/h6-9,14-17,24H,10-13H2,1-5H3,(H,27,31)
InChIKeyBYIZDTOSLXWTER-UHFFFAOYSA-N
XLogP3.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 4875091
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 4787046) is N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)C(C)C)c1.
What is the InChIKey of N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is BYIZDTOSLXWTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-17(2)24(27-25(31)20-14-22(33-4)16-23(15-20)34-5)26(32)29-12-10-28(11-13-29)21-8-6-19(7-9-21)18(3)30/h6-9,14-17,24H,10-13H2,1-5H3,(H,27,31).
What are the key properties of N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4787046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).