4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

C20H23NO3 — CID 972513

IUPAC4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)15-10-8-14(9-11-15)19(22)21-12-16-13-23-17-6-4-5-7-18(17)24-16/h4-11,16H,12-13H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFUNVNBDTOOIXEZ-INIZCTEOSA-N
MW325.41 g/mol
LogP3.55
Rot. Bonds3

About 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 972513) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
PubChem CID972513
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)15-10-8-14(9-11-15)19(22)21-12-16-13-23-17-6-4-5-7-18(17)24-16/h4-11,16H,12-13H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFUNVNBDTOOIXEZ-INIZCTEOSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100577812
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 972513) is 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The InChIKey is FUNVNBDTOOIXEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)15-10-8-14(9-11-15)19(22)21-12-16-13-23-17-6-4-5-7-18(17)24-16/h4-11,16H,12-13H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 325.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 972513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).