2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide

C19H28ClN3O3 — CID 75444759

IUPAC2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H28ClN3O3/c1-2-21-18(24)14-23-8-6-22(7-9-23)5-4-15-12-16(20)19-17(13-15)25-10-3-11-26-19/h12-13H,2-11,14H2,1H3,(H,21,24)
InChIKeyCFIHFRUDMXCZSA-UHFFFAOYSA-N
MW381.90 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 75444759) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID75444759
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H28ClN3O3/c1-2-21-18(24)14-23-8-6-22(7-9-23)5-4-15-12-16(20)19-17(13-15)25-10-3-11-26-19/h12-13H,2-11,14H2,1H3,(H,21,24)
InChIKeyCFIHFRUDMXCZSA-UHFFFAOYSA-N
XLogP1.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55931812
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972344
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018604
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110971941
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111852261
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55742143
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-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide (CID 75444759) is 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(CCc2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is CFIHFRUDMXCZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-2-21-18(24)14-23-8-6-22(7-9-23)5-4-15-12-16(20)19-17(13-15)25-10-3-11-26-19/h12-13H,2-11,14H2,1H3,(H,21,24).
What are the key properties of 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 381.90 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 75444759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).