N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide

C19H21NO4 — CID 100581491

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21NO4/c1-13(2)23-16-8-4-3-7-15(16)19(21)20-11-14-12-22-17-9-5-6-10-18(17)24-14/h3-10,13-14H,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyNJQUAKCYTUEJJU-AWEZNQCLSA-N
MW327.38 g/mol
LogP3.04
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide (PubChem CID 100581491) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
PubChem CID100581491
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21NO4/c1-13(2)23-16-8-4-3-7-15(16)19(21)20-11-14-12-22-17-9-5-6-10-18(17)24-14/h3-10,13-14H,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyNJQUAKCYTUEJJU-AWEZNQCLSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
CID 38211739
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 43034954
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide (CID 100581491) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide?
The InChIKey is NJQUAKCYTUEJJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(2)23-16-8-4-3-7-15(16)19(21)20-11-14-12-22-17-9-5-6-10-18(17)24-14/h3-10,13-14H,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide has a molecular weight of 327.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 100581491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).