(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C22H28ClN3O2+2 — CID 9258730

IUPAC(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-6-19(7-9-21)17(2)27)26-12-10-25(11-13-26)15-18-4-3-5-20(23)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1
InChIKeyDTJXDSRNIWRANN-INIZCTEOSA-P
MW401.94 g/mol
LogP0.85
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9258730) has the molecular formula C22H28ClN3O2+2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9258730
Molecular FormulaC22H28ClN3O2+2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-6-19(7-9-21)17(2)27)26-12-10-25(11-13-26)15-18-4-3-5-20(23)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1
InChIKeyDTJXDSRNIWRANN-INIZCTEOSA-P
XLogP0.85
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
(2R)-N-(4-acetylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896665
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9258730) is (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is DTJXDSRNIWRANN-INIZCTEOSA-P. The full InChI is InChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-6-19(7-9-21)17(2)27)26-12-10-25(11-13-26)15-18-4-3-5-20(23)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 401.94 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).