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

C22H28ClN3O2+2 — CID 9258737

IUPAC(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-4-6-19(14-21)17(2)27)26-11-9-25(10-12-26)15-18-5-3-7-20(23)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1
InChIKeyOFPPUIWNHZAPGO-INIZCTEOSA-P
MW401.94 g/mol
LogP0.85
Rot. Bonds6

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

(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9258737) has the molecular formula C22H28ClN3O2+2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9258737
Molecular FormulaC22H28ClN3O2+2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-4-6-19(14-21)17(2)27)26-11-9-25(10-12-26)15-18-5-3-7-20(23)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1
InChIKeyOFPPUIWNHZAPGO-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(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-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9390981
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9258737) is (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is OFPPUIWNHZAPGO-INIZCTEOSA-P. The full InChI is InChI=1S/C22H26ClN3O2/c1-16(22(28)24-21-8-4-6-19(14-21)17(2)27)26-11-9-25(10-12-26)15-18-5-3-7-20(23)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)/p+2/t16-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(3-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-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9258737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).