2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

C25H33N3O2 — CID 44582177

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc(N2CCN(CCCCN3CCCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-30-23-12-10-22(11-13-23)27-19-17-26(18-20-27)14-4-5-15-28-16-6-8-21-7-2-3-9-24(21)25(28)29/h2-3,7,9-13H,4-6,8,14-20H2,1H3
InChIKeyJECLSXTZIUKJEC-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 44582177) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID44582177
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc(N2CCN(CCCCN3CCCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-30-23-12-10-22(11-13-23)27-19-17-26(18-20-27)14-4-5-15-28-16-6-8-21-7-2-3-9-24(21)25(28)29/h2-3,7,9-13H,4-6,8,14-20H2,1H3
InChIKeyJECLSXTZIUKJEC-UHFFFAOYSA-N
XLogP3.69
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 44582177) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is COc1ccc(N2CCN(CCCCN3CCCc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is JECLSXTZIUKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-30-23-12-10-22(11-13-23)27-19-17-26(18-20-27)14-4-5-15-28-16-6-8-21-7-2-3-9-24(21)25(28)29/h2-3,7,9-13H,4-6,8,14-20H2,1H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 407.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 44582177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).