4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile

C18H24N2O2 — CID 75452823

IUPAC4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCOC1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-14(21)17-9-8-15(13-19)12-18(17)20-10-5-11-22-16-6-3-2-4-7-16/h8-9,12,16,20H,2-7,10-11H2,1H3
InChIKeyYSALMTNFVQDASL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.91
Rot. Bonds7

About 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile

4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile (PubChem CID 75452823) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
PubChem CID75452823
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCOC1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-14(21)17-9-8-15(13-19)12-18(17)20-10-5-11-22-16-6-3-2-4-7-16/h8-9,12,16,20H,2-7,10-11H2,1H3
InChIKeyYSALMTNFVQDASL-UHFFFAOYSA-N
XLogP3.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.91
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-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
2-(4-cyanophenoxy)-N-(3-cyclohexyloxypropyl)propanamide
CID 51222307
4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
CID 133457450
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
2-[(4-cyanophenyl)methyl-methylamino]-N-(3-cyclohexyloxypropyl)acetamide
CID 87016434
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile?
The IUPAC name of 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile (CID 75452823) is 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile?
The canonical SMILES for 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile is CC(=O)c1ccc(C#N)cc1NCCCOC1CCCCC1.
What is the InChIKey of 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile?
The InChIKey is YSALMTNFVQDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14(21)17-9-8-15(13-19)12-18(17)20-10-5-11-22-16-6-3-2-4-7-16/h8-9,12,16,20H,2-7,10-11H2,1H3.
What are the key properties of 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile?
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile has a molecular weight of 300.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile is sourced from PubChem (CID 75452823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).