N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide

C21H23ClN2O4 — CID 55549416

IUPACN-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)24-20(26)14-4-6-15(7-5-14)23-18(25)12-13-10-16(22)19-17(11-13)27-8-9-28-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMGWYCYXLSWRQKG-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.82
Rot. Bonds4

About N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide

N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide (PubChem CID 55549416) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
PubChem CID55549416
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)24-20(26)14-4-6-15(7-5-14)23-18(25)12-13-10-16(22)19-17(11-13)27-8-9-28-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMGWYCYXLSWRQKG-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide
CID 31412301
N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
CID 55964678
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide?
The IUPAC name of N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide (CID 55549416) is N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide?
The InChIKey is MGWYCYXLSWRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-21(2,3)24-20(26)14-4-6-15(7-5-14)23-18(25)12-13-10-16(22)19-17(11-13)27-8-9-28-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide?
N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide has a molecular weight of 402.88 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55549416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).