2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide

C21H28ClN3O+2 — CID 8902485

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O/c1-17(19-9-5-6-10-20(19)22)23-21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,26)/p+2/t17-/m1/s1
InChIKeyJFKYZWNSQZEQFW-QGZVFWFLSA-P
MW373.93 g/mol
LogP0.50
Rot. Bonds6

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 8902485) has the molecular formula C21H28ClN3O+2 and a molecular weight of 373.93 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
PubChem CID8902485
Molecular FormulaC21H28ClN3O+2
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O/c1-17(19-9-5-6-10-20(19)22)23-21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,26)/p+2/t17-/m1/s1
InChIKeyJFKYZWNSQZEQFW-QGZVFWFLSA-P
XLogP0.50
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide 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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 8591576
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9262117
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
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
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119268984

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide (CID 8902485) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is JFKYZWNSQZEQFW-QGZVFWFLSA-P. The full InChI is InChI=1S/C21H26ClN3O/c1-17(19-9-5-6-10-20(19)22)23-21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,26)/p+2/t17-/m1/s1.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide?
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 373.93 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8902485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).