2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid

C24H28N2O5 — CID 2977816

IUPAC2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O.C2H2O4/c23-18-21-9-4-5-10-22(21)25-16-6-13-24-14-11-20(12-15-24)17-19-7-2-1-3-8-19;3-1(4)2(5)6/h1-5,7-10,20H,6,11-17H2;(H,3,4)(H,5,6)
InChIKeyMMMSSTZGOWZFIX-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid

2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid (PubChem CID 2977816) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid
PubChem CID2977816
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O.C2H2O4/c23-18-21-9-4-5-10-22(21)25-16-6-13-24-14-11-20(12-15-24)17-19-7-2-1-3-8-19;3-1(4)2(5)6/h1-5,7-10,20H,6,11-17H2;(H,3,4)(H,5,6)
InChIKeyMMMSSTZGOWZFIX-UHFFFAOYSA-N
XLogP3.44
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid (CID 2977816) is 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid is N#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid?
The InChIKey is MMMSSTZGOWZFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C2H2O4/c23-18-21-9-4-5-10-22(21)25-16-6-13-24-14-11-20(12-15-24)17-19-7-2-1-3-8-19;3-1(4)2(5)6/h1-5,7-10,20H,6,11-17H2;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid?
2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid has a molecular weight of 424.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)propoxy]benzonitrile;oxalic acid is sourced from PubChem (CID 2977816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).