1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione

C25H29Cl2N3O2 — CID 68584099

IUPAC1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESO=C1CCC(=O)N(CCCCN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc21
InChIInChI=1S/C25H29Cl2N3O2/c26-20-8-7-19(22(27)17-20)18-29-15-13-28(14-16-29)11-3-4-12-30-23-6-2-1-5-21(23)24(31)9-10-25(30)32/h1-2,5-8,17H,3-4,9-16,18H2
InChIKeyGQLODQSFEHUZOZ-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione

1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione (PubChem CID 68584099) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
PubChem CID68584099
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESO=C1CCC(=O)N(CCCCN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc21
InChIInChI=1S/C25H29Cl2N3O2/c26-20-8-7-19(22(27)17-20)18-29-15-13-28(14-16-29)11-3-4-12-30-23-6-2-1-5-21(23)24(31)9-10-25(30)32/h1-2,5-8,17H,3-4,9-16,18H2
InChIKeyGQLODQSFEHUZOZ-UHFFFAOYSA-N
XLogP4.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The IUPAC name of 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione (CID 68584099) is 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The canonical SMILES for 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione is O=C1CCC(=O)N(CCCCN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc21.
What is the InChIKey of 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The InChIKey is GQLODQSFEHUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2/c26-20-8-7-19(22(27)17-20)18-29-15-13-28(14-16-29)11-3-4-12-30-23-6-2-1-5-21(23)24(31)9-10-25(30)32/h1-2,5-8,17H,3-4,9-16,18H2.
What are the key properties of 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione has a molecular weight of 474.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione is sourced from PubChem (CID 68584099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).