1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid

C25H39N3O4 — CID 2912655

IUPAC1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CN2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H37N3.C2H2O4/c1-2-7-15-25(14-6-1)23-12-18-26(19-13-23)22-10-16-24(17-11-22)20-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-5,8-9,22-23H,1-2,6-7,10-20H2;(H,3,4)(H,5,6)
InChIKeyIIHTXKWZWQEZQY-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.15
Rot. Bonds4

About 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid

1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid (PubChem CID 2912655) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid
PubChem CID2912655
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CN2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H37N3.C2H2O4/c1-2-7-15-25(14-6-1)23-12-18-26(19-13-23)22-10-16-24(17-11-22)20-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-5,8-9,22-23H,1-2,6-7,10-20H2;(H,3,4)(H,5,6)
InChIKeyIIHTXKWZWQEZQY-UHFFFAOYSA-N
XLogP3.15
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.15
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 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid?
The IUPAC name of 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid (CID 2912655) is 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid.
What is the SMILES notation for 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid?
The canonical SMILES for 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid is O=C(O)C(=O)O.c1ccc(CN2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1.
What is the InChIKey of 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid?
The InChIKey is IIHTXKWZWQEZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3.C2H2O4/c1-2-7-15-25(14-6-1)23-12-18-26(19-13-23)22-10-16-24(17-11-22)20-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-5,8-9,22-23H,1-2,6-7,10-20H2;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid?
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid has a molecular weight of 445.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]azepane;oxalic acid is sourced from PubChem (CID 2912655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).