4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile

C20H20FN3O2 — CID 133456496

IUPAC4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C20H20FN3O2/c1-14(25)16-3-4-17(12-22)19(11-16)23-13-15-2-5-20(18(21)10-15)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13H2,1H3
InChIKeyPRLGFAGYNRBZJC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.35
Rot. Bonds5

About 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile

4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile (PubChem CID 133456496) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
PubChem CID133456496
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C20H20FN3O2/c1-14(25)16-3-4-17(12-22)19(11-16)23-13-15-2-5-20(18(21)10-15)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13H2,1H3
InChIKeyPRLGFAGYNRBZJC-UHFFFAOYSA-N
XLogP3.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperidine-1-carboxamide
CID 48958028
(2R)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 94616637
4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
CID 133457077
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 56796595
4-acetyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133456205
4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
CID 133456157
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
CID 133456249
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 87025846
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 87037648

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile (CID 133456496) is 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile?
The InChIKey is PRLGFAGYNRBZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14(25)16-3-4-17(12-22)19(11-16)23-13-15-2-5-20(18(21)10-15)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13H2,1H3.
What are the key properties of 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile?
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile has a molecular weight of 353.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133456496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).