1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone

C16H27N3O2 — CID 63296935

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(CC(C)(C)O)CC2)c(C)[nH]1
InChIInChI=1S/C16H27N3O2/c1-12-9-14(13(2)17-12)15(20)10-18-5-7-19(8-6-18)11-16(3,4)21/h9,17,21H,5-8,10-11H2,1-4H3
InChIKeyYRHDTFZJJKHMEL-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.20
Rot. Bonds5

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 63296935) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID63296935
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(CC(C)(C)O)CC2)c(C)[nH]1
InChIInChI=1S/C16H27N3O2/c1-12-9-14(13(2)17-12)15(20)10-18-5-7-19(8-6-18)11-16(3,4)21/h9,17,21H,5-8,10-11H2,1-4H3
InChIKeyYRHDTFZJJKHMEL-UHFFFAOYSA-N
XLogP1.20
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone (CID 63296935) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(CC(C)(C)O)CC2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is YRHDTFZJJKHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-9-14(13(2)17-12)15(20)10-18-5-7-19(8-6-18)11-16(3,4)21/h9,17,21H,5-8,10-11H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 63296935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).