2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C25H33N3O3 — CID 24644906

IUPAC2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-5-31-22-12-7-6-11-21(22)24(29)26-23(18(2)3)25(30)28-15-13-27(14-16-28)20-10-8-9-19(4)17-20/h6-12,17-18,23H,5,13-16H2,1-4H3,(H,26,29)
InChIKeyPPIVEYKYCMFCGT-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.50
Rot. Bonds7

About 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 24644906) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID24644906
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-5-31-22-12-7-6-11-21(22)24(29)26-23(18(2)3)25(30)28-15-13-27(14-16-28)20-10-8-9-19(4)17-20/h6-12,17-18,23H,5,13-16H2,1-4H3,(H,26,29)
InChIKeyPPIVEYKYCMFCGT-UHFFFAOYSA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 134059605
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 43034873
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 32551764
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613117
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
1-(3-chlorophenyl)-4-[1-(2-ethoxyphenyl)ethenyl]piperazine
CID 142954737
2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 24695341

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 24644906) is 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is CCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C.
What is the InChIKey of 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is PPIVEYKYCMFCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-31-22-12-7-6-11-21(22)24(29)26-23(18(2)3)25(30)28-15-13-27(14-16-28)20-10-8-9-19(4)17-20/h6-12,17-18,23H,5,13-16H2,1-4H3,(H,26,29).
What are the key properties of 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24644906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).