1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone

C16H26N2O3 — CID 111750391

IUPAC1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
SMILESCCc1c(C(=O)CN(C)CC(C)(C)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H26N2O3/c1-7-12-14(11(3)19)10(2)17-15(12)13(20)8-18(6)9-16(4,5)21/h17,21H,7-9H2,1-6H3
InChIKeyONHULQIMLFTUNK-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.97
Rot. Bonds7

About 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone

1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone (PubChem CID 111750391) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
PubChem CID111750391
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
SMILESCCc1c(C(=O)CN(C)CC(C)(C)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H26N2O3/c1-7-12-14(11(3)19)10(2)17-15(12)13(20)8-18(6)9-16(4,5)21/h17,21H,7-9H2,1-6H3
InChIKeyONHULQIMLFTUNK-UHFFFAOYSA-N
XLogP1.97
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone?
The IUPAC name of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone (CID 111750391) is 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone.
What is the SMILES notation for 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone?
The canonical SMILES for 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone is CCc1c(C(=O)CN(C)CC(C)(C)O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone?
The InChIKey is ONHULQIMLFTUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-7-12-14(11(3)19)10(2)17-15(12)13(20)8-18(6)9-16(4,5)21/h17,21H,7-9H2,1-6H3.
What are the key properties of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone?
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone has a molecular weight of 294.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone is sourced from PubChem (CID 111750391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).