2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

C21H32N5O2+ — CID 9276596

IUPAC2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCC(=O)N1CC[NH+](CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1
InChIInChI=1S/C21H31N5O2/c1-15-16(2)26(18-7-5-4-6-8-18)21(19(15)13-22)23-20(28)14-24-9-11-25(12-10-24)17(3)27/h18H,4-12,14H2,1-3H3,(H,23,28)/p+1
InChIKeyDVCVSNGNYXOVQA-UHFFFAOYSA-O
MW386.52 g/mol
LogP1.17
Rot. Bonds4

About 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 9276596) has the molecular formula C21H32N5O2+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID9276596
Molecular FormulaC21H32N5O2+
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCC(=O)N1CC[NH+](CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1
InChIInChI=1S/C21H31N5O2/c1-15-16(2)26(18-7-5-4-6-8-18)21(19(15)13-22)23-20(28)14-24-9-11-25(12-10-24)17(3)27/h18H,4-12,14H2,1-3H3,(H,23,28)/p+1
InChIKeyDVCVSNGNYXOVQA-UHFFFAOYSA-O
XLogP1.17
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 9276596) is 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is CC(=O)N1CC[NH+](CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is DVCVSNGNYXOVQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31N5O2/c1-15-16(2)26(18-7-5-4-6-8-18)21(19(15)13-22)23-20(28)14-24-9-11-25(12-10-24)17(3)27/h18H,4-12,14H2,1-3H3,(H,23,28)/p+1.
What are the key properties of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 9276596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).