(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide

C21H24Cl2N3O2+ — CID 2483461

IUPAC(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-14(21(28)24-20-8-5-17(22)13-19(20)23)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/p+1/t14-/m0/s1
InChIKeyJHDHSEPZMJMLLY-AWEZNQCLSA-O
MW421.35 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 2483461) has the molecular formula C21H24Cl2N3O2+ and a molecular weight of 421.35 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
PubChem CID2483461
Molecular FormulaC21H24Cl2N3O2+
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-14(21(28)24-20-8-5-17(22)13-19(20)23)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/p+1/t14-/m0/s1
InChIKeyJHDHSEPZMJMLLY-AWEZNQCLSA-O
XLogP2.93
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
(2R)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-morpholin-4-ylpropan-1-one
CID 2574183
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
4-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969657
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide (CID 2483461) is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide is CC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is JHDHSEPZMJMLLY-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-14(21(28)24-20-8-5-17(22)13-19(20)23)25-9-11-26(12-10-25)18-6-3-16(4-7-18)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide?
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 421.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 2483461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).