2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione

C26H32N2O2 — CID 19813050

IUPAC2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione
SMILESO=C1CCc2ccccc2C(=O)N1CCCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H32N2O2/c29-25-14-13-23-11-5-6-12-24(23)26(30)28(25)18-8-2-7-17-27-19-15-22(16-20-27)21-9-3-1-4-10-21/h1,3-6,9-12,22H,2,7-8,13-20H2
InChIKeySTKMDXDMGUZKMV-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.65
Rot. Bonds7

About 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione

2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione (PubChem CID 19813050) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione
PubChem CID19813050
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione
SMILESO=C1CCc2ccccc2C(=O)N1CCCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H32N2O2/c29-25-14-13-23-11-5-6-12-24(23)26(30)28(25)18-8-2-7-17-27-19-15-22(16-20-27)21-9-3-1-4-10-21/h1,3-6,9-12,22H,2,7-8,13-20H2
InChIKeySTKMDXDMGUZKMV-UHFFFAOYSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The IUPAC name of 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione (CID 19813050) is 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione.
What is the SMILES notation for 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The canonical SMILES for 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione is O=C1CCc2ccccc2C(=O)N1CCCCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The InChIKey is STKMDXDMGUZKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-25-14-13-23-11-5-6-12-24(23)26(30)28(25)18-8-2-7-17-27-19-15-22(16-20-27)21-9-3-1-4-10-21/h1,3-6,9-12,22H,2,7-8,13-20H2.
What are the key properties of 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione?
2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione has a molecular weight of 404.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione is sourced from PubChem (CID 19813050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).