2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide

C21H26ClN4O3+ — CID 9020685

IUPAC2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1C
InChIInChI=1S/C21H25ClN4O3/c1-13-19(15(3)27)14(2)23-20(13)21(29)26-10-8-25(9-11-26)12-18(28)24-17-7-5-4-6-16(17)22/h4-7,23H,8-12H2,1-3H3,(H,24,28)/p+1
InChIKeyCAFQKKAOUFQKSL-UHFFFAOYSA-O
MW417.92 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 9020685) has the molecular formula C21H26ClN4O3+ and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID9020685
Molecular FormulaC21H26ClN4O3+
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1C
InChIInChI=1S/C21H25ClN4O3/c1-13-19(15(3)27)14(2)23-20(13)21(29)26-10-8-25(9-11-26)12-18(28)24-17-7-5-4-6-16(17)22/h4-7,23H,8-12H2,1-3H3,(H,24,28)/p+1
InChIKeyCAFQKKAOUFQKSL-UHFFFAOYSA-O
XLogP1.47
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9372163
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9020781
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide (CID 9020685) is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide is CC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1C.
What is the InChIKey of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is CAFQKKAOUFQKSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN4O3/c1-13-19(15(3)27)14(2)23-20(13)21(29)26-10-8-25(9-11-26)12-18(28)24-17-7-5-4-6-16(17)22/h4-7,23H,8-12H2,1-3H3,(H,24,28)/p+1.
What are the key properties of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 417.92 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 9020685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).