ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate

C30H36N2O4 — CID 10163335

IUPACethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(34)11-7-8-22-13-15-28(26(16-22)19-31)36-21-27(33)20-32-30(2,3)18-23-12-14-24-9-5-6-10-25(24)17-23/h5-6,9-10,12-17,27,32-33H,4,7-8,11,18,20-21H2,1-3H3/t27-/m1/s1
InChIKeyJVTKSWDOADOJRM-HHHXNRCGSA-N
MW488.63 g/mol
LogP4.95
Rot. Bonds13

About ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate

ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate (PubChem CID 10163335) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate
PubChem CID10163335
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(34)11-7-8-22-13-15-28(26(16-22)19-31)36-21-27(33)20-32-30(2,3)18-23-12-14-24-9-5-6-10-25(24)17-23/h5-6,9-10,12-17,27,32-33H,4,7-8,11,18,20-21H2,1-3H3/t27-/m1/s1
InChIKeyJVTKSWDOADOJRM-HHHXNRCGSA-N
XLogP4.95
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate with MolForge

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Related Compounds

3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
CID 22461705
2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
CID 70141843
ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
CID 68634420
octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
CID 10166078
4-[4-cyano-3-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
4-[4-cyano-3-[2-hydroxy-3-[[2-methyl-1-(3-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141549
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
CID 10162987
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
CID 11202406
4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid
CID 139941660
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate?
The IUPAC name of ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate (CID 10163335) is ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate?
The canonical SMILES for ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate is CCOC(=O)CCCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.
What is the InChIKey of ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate?
The InChIKey is JVTKSWDOADOJRM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-4-35-29(34)11-7-8-22-13-15-28(26(16-22)19-31)36-21-27(33)20-32-30(2,3)18-23-12-14-24-9-5-6-10-25(24)17-23/h5-6,9-10,12-17,27,32-33H,4,7-8,11,18,20-21H2,1-3H3/t27-/m1/s1.
What are the key properties of ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate?
ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate has a molecular weight of 488.63 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate is sourced from PubChem (CID 10163335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).