[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate

C24H29N3O4 — CID 95152601

IUPAC[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate
SMILESCC(=O)Nc1cccc([C@@H](C)OC(=O)c2ccc(CN3CCN(C(C)=O)CC3)cc2)c1
InChIInChI=1S/C24H29N3O4/c1-17(22-5-4-6-23(15-22)25-18(2)28)31-24(30)21-9-7-20(8-10-21)16-26-11-13-27(14-12-26)19(3)29/h4-10,15,17H,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyABHSYJXXLBSRNG-QGZVFWFLSA-N
MW423.51 g/mol
LogP3.23
Rot. Bonds6

About [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate

[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate (PubChem CID 95152601) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate
PubChem CID95152601
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate
SMILESCC(=O)Nc1cccc([C@@H](C)OC(=O)c2ccc(CN3CCN(C(C)=O)CC3)cc2)c1
InChIInChI=1S/C24H29N3O4/c1-17(22-5-4-6-23(15-22)25-18(2)28)31-24(30)21-9-7-20(8-10-21)16-26-11-13-27(14-12-26)19(3)29/h4-10,15,17H,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyABHSYJXXLBSRNG-QGZVFWFLSA-N
XLogP3.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-2-(2,6-dichlorophenyl)propanamide
CID 75446836
[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 124858612
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
N-[3-[[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]methyl]phenyl]acetamide
CID 96528343
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 139506738
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110198
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 110921338
1-(3-acetamidophenyl)ethyl 8-oxononanoate
CID 75456297
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769098
N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-cyclobutylbenzamide
CID 119047990

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate (CID 95152601) is [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate is CC(=O)Nc1cccc([C@@H](C)OC(=O)c2ccc(CN3CCN(C(C)=O)CC3)cc2)c1.
What is the InChIKey of [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The InChIKey is ABHSYJXXLBSRNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17(22-5-4-6-23(15-22)25-18(2)28)31-24(30)21-9-7-20(8-10-21)16-26-11-13-27(14-12-26)19(3)29/h4-10,15,17H,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate?
[(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate has a molecular weight of 423.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-acetamidophenyl)ethyl] 4-[(4-acetylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 95152601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).