(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide

C21H24Cl3N3O2 — CID 2537382

IUPAC(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide
SMILESCCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H24Cl3N3O2/c1-3-29-19-7-5-4-6-18(19)27-10-8-26(9-11-27)14(2)21(28)25-20-16(23)12-15(22)13-17(20)24/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyHLAYQBIFCMSAHK-AWEZNQCLSA-N
MW456.80 g/mol
LogP5.19
Rot. Bonds6

About (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide

(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide (PubChem CID 2537382) has the molecular formula C21H24Cl3N3O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide
PubChem CID2537382
Molecular FormulaC21H24Cl3N3O2
Molecular Weight456.80 g/mol
Exact Mass455.09
IUPAC Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide
SMILESCCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H24Cl3N3O2/c1-3-29-19-7-5-4-6-18(19)27-10-8-26(9-11-27)14(2)21(28)25-20-16(23)12-15(22)13-17(20)24/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyHLAYQBIFCMSAHK-AWEZNQCLSA-N
XLogP5.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,6-dichlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430308
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 9430380
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 9430316
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824501
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9430320
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9430472
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 8691494
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 78754849
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
N-(3-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 46054199
N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 4797002
N-(2-ethoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 46631059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide (CID 2537382) is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide is CCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide?
The InChIKey is HLAYQBIFCMSAHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24Cl3N3O2/c1-3-29-19-7-5-4-6-18(19)27-10-8-26(9-11-27)14(2)21(28)25-20-16(23)12-15(22)13-17(20)24/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide?
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide has a molecular weight of 456.80 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2,4,6-trichlorophenyl)propanamide is sourced from PubChem (CID 2537382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).