4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid

C27H28N2O5 — CID 71785030

IUPAC4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2O.C2H2O4/c26-16-20-8-10-21(11-9-20)18-28-19-22-12-14-27(15-13-22)17-24-6-3-5-23-4-1-2-7-25(23)24;3-1(4)2(5)6/h1-11,22H,12-15,17-19H2;(H,3,4)(H,5,6)
InChIKeyLBJBZQUDZSMWOV-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.30
Rot. Bonds6

About 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid

4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (PubChem CID 71785030) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
PubChem CID71785030
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2O.C2H2O4/c26-16-20-8-10-21(11-9-20)18-28-19-22-12-14-27(15-13-22)17-24-6-3-5-23-4-1-2-7-25(23)24;3-1(4)2(5)6/h1-11,22H,12-15,17-19H2;(H,3,4)(H,5,6)
InChIKeyLBJBZQUDZSMWOV-UHFFFAOYSA-N
XLogP4.30
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The IUPAC name of 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (CID 71785030) is 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.
What is the SMILES notation for 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The canonical SMILES for 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is N#Cc1ccc(COCC2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The InChIKey is LBJBZQUDZSMWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O.C2H2O4/c26-16-20-8-10-21(11-9-20)18-28-19-22-12-14-27(15-13-22)17-24-6-3-5-23-4-1-2-7-25(23)24;3-1(4)2(5)6/h1-11,22H,12-15,17-19H2;(H,3,4)(H,5,6).
What are the key properties of 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid has a molecular weight of 460.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is sourced from PubChem (CID 71785030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).