4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile

C25H33N3O2 — CID 21300628

IUPAC4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)15-12-25(29)13-16-28(17-14-25)19-22-6-4-21(18-26)5-7-22/h4-11,20,29H,12-17,19H2,1-3H3
InChIKeyIITFRLWQZYYICU-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.20
Rot. Bonds8

About 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 21300628) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID21300628
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)15-12-25(29)13-16-28(17-14-25)19-22-6-4-21(18-26)5-7-22/h4-11,20,29H,12-17,19H2,1-3H3
InChIKeyIITFRLWQZYYICU-UHFFFAOYSA-N
XLogP4.20
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile (CID 21300628) is 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IITFRLWQZYYICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)15-12-25(29)13-16-28(17-14-25)19-22-6-4-21(18-26)5-7-22/h4-11,20,29H,12-17,19H2,1-3H3.
What are the key properties of 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 407.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).