N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

C24H30ClN3O3 — CID 134059605

IUPACN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C
InChIInChI=1S/C24H30ClN3O3/c1-4-31-21-11-6-5-10-20(21)23(29)26-22(17(2)3)24(30)28-14-12-27(13-15-28)19-9-7-8-18(25)16-19/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,29)
InChIKeyHJYIITILFJVQOZ-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.84
Rot. Bonds7

About N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (PubChem CID 134059605) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
PubChem CID134059605
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C
InChIInChI=1S/C24H30ClN3O3/c1-4-31-21-11-6-5-10-20(21)23(29)26-22(17(2)3)24(30)28-14-12-27(13-15-28)19-9-7-8-18(25)16-19/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,29)
InChIKeyHJYIITILFJVQOZ-UHFFFAOYSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 24644906
1-(3-chlorophenyl)-4-[1-(2-ethoxyphenyl)ethenyl]piperazine
CID 142954737
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 32551764
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9146696
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 53161586

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (CID 134059605) is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The InChIKey is HJYIITILFJVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-4-31-21-11-6-5-10-20(21)23(29)26-22(17(2)3)24(30)28-14-12-27(13-15-28)19-9-7-8-18(25)16-19/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide has a molecular weight of 443.98 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 134059605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).