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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Related Compounds

4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
CID 133457322
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
N-[[4-[[(1S)-1-phenylethyl]amino]oxan-4-yl]methyl]thiophene-3-carboxamide
CID 96540062
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]thiophene-3-carboxamide
CID 96540063
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
5-bromo-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]pyridin-2-amine
CID 133345750
4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
CID 133457963
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
CID 96539972
4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458455
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 96539984

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).