2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide

C21H27ClN4O2+2 — CID 9434244

IUPAC2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-16-6-8-17(9-7-16)23-20(27)14-25-10-12-26(13-11-25)15-21(28)24-19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28)/p+2
InChIKeyYGZSRHCNLGPTIY-UHFFFAOYSA-P
MW402.93 g/mol
LogP0.01
Rot. Bonds6

About 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 9434244) has the molecular formula C21H27ClN4O2+2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID9434244
Molecular FormulaC21H27ClN4O2+2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-16-6-8-17(9-7-16)23-20(27)14-25-10-12-26(13-11-25)15-21(28)24-19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28)/p+2
InChIKeyYGZSRHCNLGPTIY-UHFFFAOYSA-P
XLogP0.01
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5077271
N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8800263
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
N-(3-chloro-2-methylphenyl)-2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7165141
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
1-N'-(2-chlorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide (CID 9434244) is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is YGZSRHCNLGPTIY-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25ClN4O2/c1-16-6-8-17(9-7-16)23-20(27)14-25-10-12-26(13-11-25)15-21(28)24-19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28)/p+2.
What are the key properties of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 402.93 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 9434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).