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

C20H23NO4 — CID 100580158

IUPAC(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO4/c1-3-17(24-15-8-6-7-14(2)11-15)20(22)21-12-16-13-23-18-9-4-5-10-19(18)25-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyRBHQABZENOXTOY-IRXDYDNUSA-N
MW341.41 g/mol
LogP3.11
Rot. Bonds6

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

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide (PubChem CID 100580158) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
PubChem CID100580158
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO4/c1-3-17(24-15-8-6-7-14(2)11-15)20(22)21-12-16-13-23-18-9-4-5-10-19(18)25-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyRBHQABZENOXTOY-IRXDYDNUSA-N
XLogP3.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide
CID 100583247
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide
CID 100580391
(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581333
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 133250669
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
(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
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide (CID 100580158) is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is RBHQABZENOXTOY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-17(24-15-8-6-7-14(2)11-15)20(22)21-12-16-13-23-18-9-4-5-10-19(18)25-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide?
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 341.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 100580158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).