1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone

C20H27N3O2 — CID 86966362

IUPAC1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
SMILESCOCCN1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1C
InChIInChI=1S/C20H27N3O2/c1-17-16-23(12-11-21(17)13-14-25-2)20(24)15-18-5-7-19(8-6-18)22-9-3-4-10-22/h3-10,17H,11-16H2,1-2H3
InChIKeyOBCIJDVNXCKGOF-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.20
Rot. Bonds6

About 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone

1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone (PubChem CID 86966362) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
PubChem CID86966362
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
SMILESCOCCN1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1C
InChIInChI=1S/C20H27N3O2/c1-17-16-23(12-11-21(17)13-14-25-2)20(24)15-18-5-7-19(8-6-18)22-9-3-4-10-22/h3-10,17H,11-16H2,1-2H3
InChIKeyOBCIJDVNXCKGOF-UHFFFAOYSA-N
XLogP2.20
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone?
The IUPAC name of 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone (CID 86966362) is 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone is COCCN1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)CC1C.
What is the InChIKey of 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone?
The InChIKey is OBCIJDVNXCKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-17-16-23(12-11-21(17)13-14-25-2)20(24)15-18-5-7-19(8-6-18)22-9-3-4-10-22/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone?
1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone has a molecular weight of 341.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone is sourced from PubChem (CID 86966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).