2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide

C21H23ClN2O4 — CID 9258056

IUPAC2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)[C@@H](NC(=O)CNC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(14-7-8-17-18(11-14)28-10-9-27-17)24-19(25)12-23-21(26)15-5-3-4-6-16(15)22/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyASSUVNGJVQEEEM-HXUWFJFHSA-N
MW402.88 g/mol
LogP3.35
Rot. Bonds6

About 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide

2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide (PubChem CID 9258056) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
PubChem CID9258056
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)[C@@H](NC(=O)CNC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(14-7-8-17-18(11-14)28-10-9-27-17)24-19(25)12-23-21(26)15-5-3-4-6-16(15)22/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyASSUVNGJVQEEEM-HXUWFJFHSA-N
XLogP3.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 9257915
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 40716125
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 25435322
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637387
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 9258009
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 42916620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide (CID 9258056) is 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide is CC(C)[C@@H](NC(=O)CNC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide?
The InChIKey is ASSUVNGJVQEEEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)20(14-7-8-17-18(11-14)28-10-9-27-17)24-19(25)12-23-21(26)15-5-3-4-6-16(15)22/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1.
What are the key properties of 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide?
2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide has a molecular weight of 402.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9258056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).