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

C22H27NO4 — CID 100577812

IUPAC(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27NO4/c1-15(26-17-11-9-16(10-12-17)22(2,3)4)21(24)23-13-18-14-25-19-7-5-6-8-20(19)27-18/h5-12,15,18H,13-14H2,1-4H3,(H,23,24)/t15-,18+/m0/s1
InChIKeyIGYVINPZHDDGMT-MAUKXSAKSA-N
MW369.46 g/mol
LogP3.71
Rot. Bonds5

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

(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 100577812) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID100577812
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27NO4/c1-15(26-17-11-9-16(10-12-17)22(2,3)4)21(24)23-13-18-14-25-19-7-5-6-8-20(19)27-18/h5-12,15,18H,13-14H2,1-4H3,(H,23,24)/t15-,18+/m0/s1
InChIKeyIGYVINPZHDDGMT-MAUKXSAKSA-N
XLogP3.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581333
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
(2R)-2-(4-tert-butylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1301403
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 100577812) is (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is IGYVINPZHDDGMT-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(26-17-11-9-16(10-12-17)22(2,3)4)21(24)23-13-18-14-25-19-7-5-6-8-20(19)27-18/h5-12,15,18H,13-14H2,1-4H3,(H,23,24)/t15-,18+/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 369.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 100577812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).