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

C20H23NO5 — CID 100580391

IUPAC(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO5/c1-3-17(25-15-8-6-7-14(11-15)23-2)20(22)21-12-16-13-24-18-9-4-5-10-19(18)26-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyYJQZGSRPJQKEGK-SJORKVTESA-N
MW357.41 g/mol
LogP2.81
Rot. Bonds7

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

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide (PubChem CID 100580391) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide
PubChem CID100580391
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO5/c1-3-17(25-15-8-6-7-14(11-15)23-2)20(22)21-12-16-13-24-18-9-4-5-10-19(18)26-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyYJQZGSRPJQKEGK-SJORKVTESA-N
XLogP2.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)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-(3,5-dimethylphenoxy)butanamide
CID 100583247
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 100581212
(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)-2-(3-methoxyphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 92676854
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
(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)-2-(4-bromophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 95245306

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide?
The IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide (CID 100580391) is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide?
The canonical SMILES for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide is CC[C@H](Oc1cccc(OC)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-methoxyphenoxy)butanamide?
The InChIKey is YJQZGSRPJQKEGK-SJORKVTESA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-17(25-15-8-6-7-14(11-15)23-2)20(22)21-12-16-13-24-18-9-4-5-10-19(18)26-16/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide?
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenoxy)butanamide has a molecular weight of 357.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenoxy)butanamide is sourced from PubChem (CID 100580391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).