2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C23H30ClN3O2+2 — CID 9389885

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O2/c1-18(28)22(15-19-5-3-2-4-6-19)25-23(29)17-27-13-11-26(12-14-27)16-20-7-9-21(24)10-8-20/h2-10,22H,11-17H2,1H3,(H,25,29)/p+2/t22-/m1/s1
InChIKeyKCSQRTDSCOURSJ-JOCHJYFZSA-P
MW415.97 g/mol
LogP-0.06
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 9389885) has the molecular formula C23H30ClN3O2+2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID9389885
Molecular FormulaC23H30ClN3O2+2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O2/c1-18(28)22(15-19-5-3-2-4-6-19)25-23(29)17-27-13-11-26(12-14-27)16-20-7-9-21(24)10-8-20/h2-10,22H,11-17H2,1H3,(H,25,29)/p+2/t22-/m1/s1
InChIKeyKCSQRTDSCOURSJ-JOCHJYFZSA-P
XLogP-0.06
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8529954
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
CID 8532358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 9389885) is 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is KCSQRTDSCOURSJ-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H28ClN3O2/c1-18(28)22(15-19-5-3-2-4-6-19)25-23(29)17-27-13-11-26(12-14-27)16-20-7-9-21(24)10-8-20/h2-10,22H,11-17H2,1H3,(H,25,29)/p+2/t22-/m1/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 415.97 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 9389885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).