3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile

C26H26N2O3 — CID 66699598

IUPAC3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
SMILESCCCc1c(OCc2ccc(NCc3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N2O3/c1-3-5-24-25(13-12-23(18(2)29)26(24)30)31-17-19-8-10-22(11-9-19)28-16-21-7-4-6-20(14-21)15-27/h4,6-14,28,30H,3,5,16-17H2,1-2H3
InChIKeyBLRREPASXLIXGR-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.61
Rot. Bonds9

About 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile (PubChem CID 66699598) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
PubChem CID66699598
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
SMILESCCCc1c(OCc2ccc(NCc3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N2O3/c1-3-5-24-25(13-12-23(18(2)29)26(24)30)31-17-19-8-10-22(11-9-19)28-16-21-7-4-6-20(14-21)15-27/h4,6-14,28,30H,3,5,16-17H2,1-2H3
InChIKeyBLRREPASXLIXGR-UHFFFAOYSA-N
XLogP5.61
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
CID 158824847
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile (CID 66699598) is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile is CCCc1c(OCc2ccc(NCc3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile?
The InChIKey is BLRREPASXLIXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-3-5-24-25(13-12-23(18(2)29)26(24)30)31-17-19-8-10-22(11-9-19)28-16-21-7-4-6-20(14-21)15-27/h4,6-14,28,30H,3,5,16-17H2,1-2H3.
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile?
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile is sourced from PubChem (CID 66699598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).