1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone

C18H23N3O2 — CID 828791

IUPAC1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-19-9-5-6-16(19)14-20-10-12-21(13-11-20)18(22)15-23-17-7-3-2-4-8-17/h2-9H,10-15H2,1H3
InChIKeyLBPNLUVZWPDUSQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.75
Rot. Bonds5

About 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 828791) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID828791
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-19-9-5-6-16(19)14-20-10-12-21(13-11-20)18(22)15-23-17-7-3-2-4-8-17/h2-9H,10-15H2,1H3
InChIKeyLBPNLUVZWPDUSQ-UHFFFAOYSA-N
XLogP1.75
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone (CID 828791) is 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone is Cn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is LBPNLUVZWPDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-19-9-5-6-16(19)14-20-10-12-21(13-11-20)18(22)15-23-17-7-3-2-4-8-17/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 313.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 828791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).