4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile

C23H27N3O2 — CID 133458105

IUPAC4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(NC(C)c3ccccc3)CCOCC2)c1
InChIInChI=1S/C23H27N3O2/c1-17(19-6-4-3-5-7-19)26-23(10-12-28-13-11-23)16-25-22-14-20(18(2)27)8-9-21(22)15-24/h3-9,14,17,25-26H,10-13,16H2,1-2H3
InChIKeyKDQIAUXYGZPYME-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.07
Rot. Bonds7

About 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile

4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile (PubChem CID 133458105) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
PubChem CID133458105
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(NC(C)c3ccccc3)CCOCC2)c1
InChIInChI=1S/C23H27N3O2/c1-17(19-6-4-3-5-7-19)26-23(10-12-28-13-11-23)16-25-22-14-20(18(2)27)8-9-21(22)15-24/h3-9,14,17,25-26H,10-13,16H2,1-2H3
InChIKeyKDQIAUXYGZPYME-UHFFFAOYSA-N
XLogP4.07
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile (CID 133458105) is 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2(NC(C)c3ccccc3)CCOCC2)c1.
What is the InChIKey of 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile?
The InChIKey is KDQIAUXYGZPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17(19-6-4-3-5-7-19)26-23(10-12-28-13-11-23)16-25-22-14-20(18(2)27)8-9-21(22)15-24/h3-9,14,17,25-26H,10-13,16H2,1-2H3.
What are the key properties of 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile?
4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 133458105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).