1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone

C17H24N2O — CID 3040009

IUPAC1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C17H24N2O/c1-14(20)18-9-11-19(12-10-18)17-8-7-15-5-3-2-4-6-16(15)13-17/h7-8,13H,2-6,9-12H2,1H3
InChIKeySMUSWROSXDRZNJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.62
Rot. Bonds1

About 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone

1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone (PubChem CID 3040009) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone
PubChem CID3040009
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C17H24N2O/c1-14(20)18-9-11-19(12-10-18)17-8-7-15-5-3-2-4-6-16(15)13-17/h7-8,13H,2-6,9-12H2,1H3
InChIKeySMUSWROSXDRZNJ-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone (CID 3040009) is 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3c(c2)CCCCC3)CC1.
What is the InChIKey of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone?
The InChIKey is SMUSWROSXDRZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14(20)18-9-11-19(12-10-18)17-8-7-15-5-3-2-4-6-16(15)13-17/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone?
1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone has a molecular weight of 272.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3040009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).