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

C23H27ClN2O4 — CID 31978276

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c1-3-9-26(15-21(27)25-19-8-5-4-7-16(19)2)22(28)14-17-12-18(24)23-20(13-17)29-10-6-11-30-23/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,25,27)
InChIKeyXWRDMXQQJOQOIA-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.23
Rot. Bonds7

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide (PubChem CID 31978276) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
PubChem CID31978276
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c1-3-9-26(15-21(27)25-19-8-5-4-7-16(19)2)22(28)14-17-12-18(24)23-20(13-17)29-10-6-11-30-23/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,25,27)
InChIKeyXWRDMXQQJOQOIA-UHFFFAOYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 31975764
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
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-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27010123
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
2-[4-(difluoromethoxy)phenyl]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
CID 38688648

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide (CID 31978276) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide?
The InChIKey is XWRDMXQQJOQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-3-9-26(15-21(27)25-19-8-5-4-7-16(19)2)22(28)14-17-12-18(24)23-20(13-17)29-10-6-11-30-23/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide has a molecular weight of 430.93 g/mol, XLogP of 4.23, 7 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-(2-methylanilino)-2-oxoethyl]-N-propylacetamide is sourced from PubChem (CID 31978276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).