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

C18H18ClNO4 — CID 38450169

IUPAC(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18ClNO4/c1-12(23-14-6-4-5-13(19)9-14)18(21)20-10-15-11-22-16-7-2-3-8-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyWLRNTKGGGPDAQT-DOMZBBRYSA-N
MW347.80 g/mol
LogP3.06
Rot. Bonds5

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

(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 38450169) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID38450169
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18ClNO4/c1-12(23-14-6-4-5-13(19)9-14)18(21)20-10-15-11-22-16-7-2-3-8-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyWLRNTKGGGPDAQT-DOMZBBRYSA-N
XLogP3.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495
(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
(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
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581333
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 38450169) is (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is C[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is WLRNTKGGGPDAQT-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-12(23-14-6-4-5-13(19)9-14)18(21)20-10-15-11-22-16-7-2-3-8-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 347.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 38450169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).