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

C21H23ClN2O4 — CID 27018713

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14-4-6-16(7-5-14)23-19(25)13-24(2)20(26)12-15-10-17(22)21-18(11-15)27-8-3-9-28-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeySZKYCJZMQBAVAU-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.45
Rot. Bonds5

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (PubChem CID 27018713) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
PubChem CID27018713
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14-4-6-16(7-5-14)23-19(25)13-24(2)20(26)12-15-10-17(22)21-18(11-15)27-8-3-9-28-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeySZKYCJZMQBAVAU-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957420
2-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2672755
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
CID 31978276
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9319042
6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 17437337
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 24524756
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide (CID 27018713) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is Cc1ccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
The InChIKey is SZKYCJZMQBAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14-4-6-16(7-5-14)23-19(25)13-24(2)20(26)12-15-10-17(22)21-18(11-15)27-8-3-9-28-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 3.45, 5 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-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 27018713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).