(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide

C21H25NO4 — CID 100583247

IUPAC(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cc(C)cc(C)c1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO4/c1-4-18(25-16-10-14(2)9-15(3)11-16)21(23)22-12-17-13-24-19-7-5-6-8-20(19)26-17/h5-11,17-18H,4,12-13H2,1-3H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyBANJHUVCBQHLAN-MSOLQXFVSA-N
MW355.43 g/mol
LogP3.42
Rot. Bonds6

About (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide (PubChem CID 100583247) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide
PubChem CID100583247
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cc(C)cc(C)c1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO4/c1-4-18(25-16-10-14(2)9-15(3)11-16)21(23)22-12-17-13-24-19-7-5-6-8-20(19)26-17/h5-11,17-18H,4,12-13H2,1-3H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyBANJHUVCBQHLAN-MSOLQXFVSA-N
XLogP3.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide with MolForge

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Related Compounds

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
CID 100580158
(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
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 100581212
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
(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
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100577812
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide (CID 100583247) is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide is CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide?
The InChIKey is BANJHUVCBQHLAN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-18(25-16-10-14(2)9-15(3)11-16)21(23)22-12-17-13-24-19-7-5-6-8-20(19)26-17/h5-11,17-18H,4,12-13H2,1-3H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide?
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide has a molecular weight of 355.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 100583247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).