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

C21H31N5O2 — CID 9276597

IUPAC2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCC(=O)N1CCN(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)
InChIKeyDVCVSNGNYXOVQA-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.58
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 9276597) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID9276597
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCC(=O)N1CCN(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)
InChIKeyDVCVSNGNYXOVQA-UHFFFAOYSA-N
XLogP2.58
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 9276597) is 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is CC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is DVCVSNGNYXOVQA-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 9276597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).