2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile

C20H21ClFN3O — CID 89021369

IUPAC2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
SMILESCCNC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H21ClFN3O/c1-2-24-13-18(9-10-26)25(14-16-5-3-4-6-20(16)22)17-8-7-15(12-23)19(21)11-17/h3-8,10-11,18,24H,2,9,13-14H2,1H3/t18-/m0/s1
InChIKeyOJEPKUPDQBADKD-SFHVURJKSA-N
MW373.86 g/mol
LogP3.92
Rot. Bonds9

About 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile

2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (PubChem CID 89021369) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
PubChem CID89021369
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
SMILESCCNC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H21ClFN3O/c1-2-24-13-18(9-10-26)25(14-16-5-3-4-6-20(16)22)17-8-7-15(12-23)19(21)11-17/h3-8,10-11,18,24H,2,9,13-14H2,1H3/t18-/m0/s1
InChIKeyOJEPKUPDQBADKD-SFHVURJKSA-N
XLogP3.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (CID 89021369) is 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is CCNC[C@H](CC=O)N(Cc1ccccc1F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The InChIKey is OJEPKUPDQBADKD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-2-24-13-18(9-10-26)25(14-16-5-3-4-6-20(16)22)17-8-7-15(12-23)19(21)11-17/h3-8,10-11,18,24H,2,9,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile has a molecular weight of 373.86 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 89021369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).