4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile

C19H20N2O2 — CID 133456344

IUPAC4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C19H20N2O2/c1-3-10-23-17-7-4-15(5-8-17)13-21-19-11-16(12-20)6-9-18(19)14(2)22/h4-9,11,21H,3,10,13H2,1-2H3
InChIKeySECZPDUXGRPQFN-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.16
Rot. Bonds7

About 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile

4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile (PubChem CID 133456344) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
PubChem CID133456344
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C19H20N2O2/c1-3-10-23-17-7-4-15(5-8-17)13-21-19-11-16(12-20)6-9-18(19)14(2)22/h4-9,11,21H,3,10,13H2,1-2H3
InChIKeySECZPDUXGRPQFN-UHFFFAOYSA-N
XLogP4.16
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
CID 133456188
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
CID 133456731
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile (CID 133456344) is 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile is CCCOc1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1.
What is the InChIKey of 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile?
The InChIKey is SECZPDUXGRPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-10-23-17-7-4-15(5-8-17)13-21-19-11-16(12-20)6-9-18(19)14(2)22/h4-9,11,21H,3,10,13H2,1-2H3.
What are the key properties of 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile?
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).