4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile

C18H24N2O2 — CID 133456219

IUPAC4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCOC1CCCCC1C
InChIInChI=1S/C18H24N2O2/c1-13-5-3-4-6-18(13)22-10-9-20-17-11-15(12-19)7-8-16(17)14(2)21/h7-8,11,13,18,20H,3-6,9-10H2,1-2H3
InChIKeyWQFFMHSVQIJAKB-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.77
Rot. Bonds6

About 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile

4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile (PubChem CID 133456219) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
PubChem CID133456219
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCOC1CCCCC1C
InChIInChI=1S/C18H24N2O2/c1-13-5-3-4-6-18(13)22-10-9-20-17-11-15(12-19)7-8-16(17)14(2)21/h7-8,11,13,18,20H,3-6,9-10H2,1-2H3
InChIKeyWQFFMHSVQIJAKB-UHFFFAOYSA-N
XLogP3.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile (CID 133456219) is 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCCOC1CCCCC1C.
What is the InChIKey of 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile?
The InChIKey is WQFFMHSVQIJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-5-3-4-6-18(13)22-10-9-20-17-11-15(12-19)7-8-16(17)14(2)21/h7-8,11,13,18,20H,3-6,9-10H2,1-2H3.
What are the key properties of 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile?
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile has a molecular weight of 300.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile is sourced from PubChem (CID 133456219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).