2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide

C18H28N4O3 — CID 78798511

IUPAC2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c1C
InChIInChI=1S/C18H28N4O3/c1-11(2)19-15(24)10-21-6-8-22(9-7-21)18(25)17-12(3)16(14(5)23)13(4)20-17/h11,20H,6-10H2,1-5H3,(H,19,24)
InChIKeyTXTUPOGGPVOCRV-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.12
Rot. Bonds5

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

2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 78798511) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID78798511
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c1C
InChIInChI=1S/C18H28N4O3/c1-11(2)19-15(24)10-21-6-8-22(9-7-21)18(25)17-12(3)16(14(5)23)13(4)20-17/h11,20H,6-10H2,1-5H3,(H,19,24)
InChIKeyTXTUPOGGPVOCRV-UHFFFAOYSA-N
XLogP1.12
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 57374023
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413
N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411
2-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156810
2-[4-(3-aminopropanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 119833921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide (CID 78798511) is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c1C.
What is the InChIKey of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is TXTUPOGGPVOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-11(2)19-15(24)10-21-6-8-22(9-7-21)18(25)17-12(3)16(14(5)23)13(4)20-17/h11,20H,6-10H2,1-5H3,(H,19,24).
What are the key properties of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 348.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 78798511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).