ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate

C24H31NO7 — CID 91207611

IUPACethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OC)cc2)COc2ccccc2O1
InChIInChI=1S/C24H31NO7/c1-4-29-23(27)24(16-31-21-7-5-6-8-22(21)32-24)13-17(2)25-14-18(26)15-30-20-11-9-19(28-3)10-12-20/h5-12,17-18,25-26H,4,13-16H2,1-3H3/t17-,18+,24-/m1/s1
InChIKeyNLCQRZSGGLDULO-NXMSCROESA-N
MW445.51 g/mol
LogP2.58
Rot. Bonds11

About ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate

ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate (PubChem CID 91207611) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
PubChem CID91207611
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Nameethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OC)cc2)COc2ccccc2O1
InChIInChI=1S/C24H31NO7/c1-4-29-23(27)24(16-31-21-7-5-6-8-22(21)32-24)13-17(2)25-14-18(26)15-30-20-11-9-19(28-3)10-12-20/h5-12,17-18,25-26H,4,13-16H2,1-3H3/t17-,18+,24-/m1/s1
InChIKeyNLCQRZSGGLDULO-NXMSCROESA-N
XLogP2.58
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
CID 91539534
bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57283561
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(heptan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60635119
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol
CID 79250156
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]oxyacetamide
CID 112673778

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate (CID 91207611) is ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate is CCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OC)cc2)COc2ccccc2O1.
What is the InChIKey of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The InChIKey is NLCQRZSGGLDULO-NXMSCROESA-N. The full InChI is InChI=1S/C24H31NO7/c1-4-29-23(27)24(16-31-21-7-5-6-8-22(21)32-24)13-17(2)25-14-18(26)15-30-20-11-9-19(28-3)10-12-20/h5-12,17-18,25-26H,4,13-16H2,1-3H3/t17-,18+,24-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 91207611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).