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

C19H20ClNO4 — CID 100581333

IUPAC(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
SMILESCC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H20ClNO4/c1-2-16(24-14-9-7-13(20)8-10-14)19(22)21-11-15-12-23-17-5-3-4-6-18(17)25-15/h3-10,15-16H,2,11-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyLFMUXMIQSGULRN-JKSUJKDBSA-N
MW361.83 g/mol
LogP3.45
Rot. Bonds6

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

(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (PubChem CID 100581333) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
PubChem CID100581333
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
SMILESCC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H20ClNO4/c1-2-16(24-14-9-7-13(20)8-10-14)19(22)21-11-15-12-23-17-5-3-4-6-18(17)25-15/h3-10,15-16H,2,11-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyLFMUXMIQSGULRN-JKSUJKDBSA-N
XLogP3.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-[[(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
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
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100579101
2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250615
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (CID 100581333) is (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The canonical SMILES for (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The InChIKey is LFMUXMIQSGULRN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-2-16(24-14-9-7-13(20)8-10-14)19(22)21-11-15-12-23-17-5-3-4-6-18(17)25-15/h3-10,15-16H,2,11-12H2,1H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide has a molecular weight of 361.83 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is sourced from PubChem (CID 100581333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).