2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide

C25H32ClN3O3 — CID 55931812

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O3/c26-22-17-20(18-23-25(22)32-16-6-15-31-23)19-24(30)27-9-4-5-10-28-11-13-29(14-12-28)21-7-2-1-3-8-21/h1-3,7-8,17-18H,4-6,9-16,19H2,(H,27,30)
InChIKeyJSJZPELQSNNBGB-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.76
Rot. Bonds8

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide (PubChem CID 55931812) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
PubChem CID55931812
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O3/c26-22-17-20(18-23-25(22)32-16-6-15-31-23)19-24(30)27-9-4-5-10-28-11-13-29(14-12-28)21-7-2-1-3-8-21/h1-3,7-8,17-18H,4-6,9-16,19H2,(H,27,30)
InChIKeyJSJZPELQSNNBGB-UHFFFAOYSA-N
XLogP3.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55742143
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 39052289
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517413
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
2-naphthalen-2-yl-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861372
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55658424
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(4-fluorophenyl)sulfanylpropyl]acetamide
CID 55450580
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide (CID 55931812) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The InChIKey is JSJZPELQSNNBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c26-22-17-20(18-23-25(22)32-16-6-15-31-23)19-24(30)27-9-4-5-10-28-11-13-29(14-12-28)21-7-2-1-3-8-21/h1-3,7-8,17-18H,4-6,9-16,19H2,(H,27,30).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide has a molecular weight of 458.00 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide is sourced from PubChem (CID 55931812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).