3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile

C20H21ClN2O3 — CID 127029391

IUPAC3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile
SMILESCOc1cc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)ccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-24-20-10-16(5-6-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/m0/s1
InChIKeyUFRNRSJWYRSICM-SFHVURJKSA-N
MW372.85 g/mol
LogP3.50
Rot. Bonds6

About 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile

3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile (PubChem CID 127029391) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile
PubChem CID127029391
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile
SMILESCOc1cc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)ccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-24-20-10-16(5-6-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/m0/s1
InChIKeyUFRNRSJWYRSICM-SFHVURJKSA-N
XLogP3.50
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile (CID 127029391) is 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile is COc1cc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)ccc1Cl.
What is the InChIKey of 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile?
The InChIKey is UFRNRSJWYRSICM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-24-20-10-16(5-6-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/m0/s1.
What are the key properties of 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile?
3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile has a molecular weight of 372.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-[(4-chloro-3-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 127029391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).