4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile

C19H20N2O2 — CID 133457768

IUPAC4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1C
InChIInChI=1S/C19H20N2O2/c1-4-23-19-8-5-15(9-13(19)2)12-21-18-10-16(14(3)22)6-7-17(18)11-20/h5-10,21H,4,12H2,1-3H3
InChIKeyQZADAOVJBFBVSM-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.08
Rot. Bonds6

About 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile

4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile (PubChem CID 133457768) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
PubChem CID133457768
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1C
InChIInChI=1S/C19H20N2O2/c1-4-23-19-8-5-15(9-13(19)2)12-21-18-10-16(14(3)22)6-7-17(18)11-20/h5-10,21H,4,12H2,1-3H3
InChIKeyQZADAOVJBFBVSM-UHFFFAOYSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
CID 133456249
4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
CID 133456279
4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
CID 133457376
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
CID 133457077
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
4-acetyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133456205
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile (CID 133457768) is 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile is CCOc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1C.
What is the InChIKey of 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile?
The InChIKey is QZADAOVJBFBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-4-23-19-8-5-15(9-13(19)2)12-21-18-10-16(14(3)22)6-7-17(18)11-20/h5-10,21H,4,12H2,1-3H3.
What are the key properties of 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile?
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).