4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile

C18H19N3O2 — CID 133456279

IUPAC4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(OC(C)C)nc2)c1
InChIInChI=1S/C18H19N3O2/c1-12(2)23-18-7-4-14(11-21-18)10-20-17-8-15(13(3)22)5-6-16(17)9-19/h4-8,11-12,20H,10H2,1-3H3
InChIKeyJAYKQZONEJEHBZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.56
Rot. Bonds6

About 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile

4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile (PubChem CID 133456279) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
PubChem CID133456279
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(OC(C)C)nc2)c1
InChIInChI=1S/C18H19N3O2/c1-12(2)23-18-7-4-14(11-21-18)10-20-17-8-15(13(3)22)5-6-16(17)9-19/h4-8,11-12,20H,10H2,1-3H3
InChIKeyJAYKQZONEJEHBZ-UHFFFAOYSA-N
XLogP3.56
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133456205
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
CID 133457376
N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
CID 133456249
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
2-(6-propan-2-yloxy-3-pyridinyl)acetamide
CID 173496816
N-(3-acetylphenyl)-6-propan-2-yloxypyridine-3-carboxamide
CID 46460087
4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780519
4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
CID 133457077
2,3-difluoro-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107933778
3,4,5-trimethoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 47042876
2-(6-propan-2-yloxy-3-pyridinyl)acetic acid
CID 84666013

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile (CID 133456279) is 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCc2ccc(OC(C)C)nc2)c1.
What is the InChIKey of 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is JAYKQZONEJEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)23-18-7-4-14(11-21-18)10-20-17-8-15(13(3)22)5-6-16(17)9-19/h4-8,11-12,20H,10H2,1-3H3.
What are the key properties of 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile?
4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 133456279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).