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

C23H29ClN2O3 — CID 55450385

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
SMILESCCN(CC)C(CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-3-26(4-2)20(18-9-6-5-7-10-18)16-25-22(27)15-17-13-19(24)23-21(14-17)28-11-8-12-29-23/h5-7,9-10,13-14,20H,3-4,8,11-12,15-16H2,1-2H3,(H,25,27)
InChIKeyFHCZILRZPAEPLS-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.24
Rot. Bonds8

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide (PubChem CID 55450385) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
PubChem CID55450385
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
SMILESCCN(CC)C(CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-3-26(4-2)20(18-9-6-5-7-10-18)16-25-22(27)15-17-13-19(24)23-21(14-17)28-11-8-12-29-23/h5-7,9-10,13-14,20H,3-4,8,11-12,15-16H2,1-2H3,(H,25,27)
InChIKeyFHCZILRZPAEPLS-UHFFFAOYSA-N
XLogP4.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55659861
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-ethyl-N-(2-methylphenyl)acetamide
CID 43052335
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55658424
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-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide (CID 55450385) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide is CCN(CC)C(CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide?
The InChIKey is FHCZILRZPAEPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-3-26(4-2)20(18-9-6-5-7-10-18)16-25-22(27)15-17-13-19(24)23-21(14-17)28-11-8-12-29-23/h5-7,9-10,13-14,20H,3-4,8,11-12,15-16H2,1-2H3,(H,25,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide has a molecular weight of 416.95 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(diethylamino)-2-phenylethyl]acetamide is sourced from PubChem (CID 55450385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).