2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

C22H28ClN4O2+ — CID 8704572

IUPAC2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O2/c1-16-6-5-7-17(2)22(16)25-20(28)14-24-21(29)15-26-10-12-27(13-11-26)19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(H,24,29)(H,25,28)/p+1
InChIKeyLRHYOVMNZKQYFI-UHFFFAOYSA-O
MW415.95 g/mol
LogP1.42
Rot. Bonds6

About 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 8704572) has the molecular formula C22H28ClN4O2+ and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID8704572
Molecular FormulaC22H28ClN4O2+
Molecular Weight415.95 g/mol
Exact Mass415.19
IUPAC Name2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O2/c1-16-6-5-7-17(2)22(16)25-20(28)14-24-21(29)15-26-10-12-27(13-11-26)19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(H,24,29)(H,25,28)/p+1
InChIKeyLRHYOVMNZKQYFI-UHFFFAOYSA-O
XLogP1.42
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9028533
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8528325
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2654094
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (CID 8704572) is 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=O)C[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is LRHYOVMNZKQYFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN4O2/c1-16-6-5-7-17(2)22(16)25-20(28)14-24-21(29)15-26-10-12-27(13-11-26)19-9-4-3-8-18(19)23/h3-9H,10-15H2,1-2H3,(H,24,29)(H,25,28)/p+1.
What are the key properties of 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 415.95 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 8704572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).