N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide

C22H25Cl2N3O3 — CID 33020655

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Cl)c2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H25Cl2N3O3/c23-17-4-1-3-16(11-17)14-26-5-7-27(8-6-26)15-22(28)25-19-13-21-20(12-18(19)24)29-9-2-10-30-21/h1,3-4,11-13H,2,5-10,14-15H2,(H,25,28)
InChIKeyGLXUSPCHDVBMRM-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.91
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 33020655) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID33020655
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Cl)c2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H25Cl2N3O3/c23-17-4-1-3-16(11-17)14-26-5-7-27(8-6-26)15-22(28)25-19-13-21-20(12-18(19)24)29-9-2-10-30-21/h1,3-4,11-13H,2,5-10,14-15H2,(H,25,28)
InChIKeyGLXUSPCHDVBMRM-UHFFFAOYSA-N
XLogP3.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(4-chloro-2-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258674
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773116
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044
N-(2,5-dichlorophenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195718
N-(2,4-dichlorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266510
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2-cyanophenyl)acetamide
CID 9258582
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55628324
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 55465968
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide (CID 33020655) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2cccc(Cl)c2)CC1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is GLXUSPCHDVBMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c23-17-4-1-3-16(11-17)14-26-5-7-27(8-6-26)15-22(28)25-19-13-21-20(12-18(19)24)29-9-2-10-30-21/h1,3-4,11-13H,2,5-10,14-15H2,(H,25,28).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 450.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 33020655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).