2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C22H23Cl2N3O4 — CID 37446575

IUPAC2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23Cl2N3O4/c23-15-2-4-17(18(24)12-15)22(29)27-8-6-26(7-9-27)14-21(28)25-16-3-5-19-20(13-16)31-11-1-10-30-19/h2-5,12-13H,1,6-11,14H2,(H,25,28)
InChIKeySWCMUIJLUJLMNL-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.55
Rot. Bonds4

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

2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 37446575) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID37446575
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23Cl2N3O4/c23-15-2-4-17(18(24)12-15)22(29)27-8-6-26(7-9-27)14-21(28)25-16-3-5-19-20(13-16)31-11-1-10-30-19/h2-5,12-13H,1,6-11,14H2,(H,25,28)
InChIKeySWCMUIJLUJLMNL-UHFFFAOYSA-N
XLogP3.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55682272
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 34432845
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 166605999
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 93222111
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113201580
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
CID 9196894

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 37446575) is 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is SWCMUIJLUJLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4/c23-15-2-4-17(18(24)12-15)22(29)27-8-6-26(7-9-27)14-21(28)25-16-3-5-19-20(13-16)31-11-1-10-30-19/h2-5,12-13H,1,6-11,14H2,(H,25,28).
What are the key properties of 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 464.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 37446575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).