4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile

C23H29N3O4 — CID 30741074

IUPAC4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile
SMILESCOc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H29N3O4/c1-28-21-8-4-19(5-9-21)23(26-10-12-29-13-11-26)16-25-15-20(27)17-30-22-6-2-18(14-24)3-7-22/h2-9,20,23,25,27H,10-13,15-17H2,1H3/t20-,23-/m0/s1
InChIKeyCGYNPLWBORHCIW-REWPJTCUSA-N
MW411.50 g/mol
LogP1.97
Rot. Bonds10

About 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile (PubChem CID 30741074) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile
PubChem CID30741074
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile
SMILESCOc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H29N3O4/c1-28-21-8-4-19(5-9-21)23(26-10-12-29-13-11-26)16-25-15-20(27)17-30-22-6-2-18(14-24)3-7-22/h2-9,20,23,25,27H,10-13,15-17H2,1H3/t20-,23-/m0/s1
InChIKeyCGYNPLWBORHCIW-REWPJTCUSA-N
XLogP1.97
TPSA86.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile with MolForge

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Related Compounds

4-cyano-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 55352588
(2R)-1-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 129421443
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 60590041
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
CID 155893558
(2R)-2-(4-methoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 100675598
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
N-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 75854207
2-(4-iodophenoxy)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 112793405
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile (CID 30741074) is 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile is COc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile?
The InChIKey is CGYNPLWBORHCIW-REWPJTCUSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-28-21-8-4-19(5-9-21)23(26-10-12-29-13-11-26)16-25-15-20(27)17-30-22-6-2-18(14-24)3-7-22/h2-9,20,23,25,27H,10-13,15-17H2,1H3/t20-,23-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile has a molecular weight of 411.50 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 30741074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).