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

C25H38N2O4 — CID 2913846

IUPACoxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane
SMILESO=C(O)C(=O)O.c1ccc(C2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H36N2.C2H2O4/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-23H,1-2,6-7,10-19H2;(H,3,4)(H,5,6)
InChIKeyNTUXCZVLGXGWBP-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.21
Rot. Bonds3

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

oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane (PubChem CID 2913846) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane
PubChem CID2913846
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Nameoxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane
SMILESO=C(O)C(=O)O.c1ccc(C2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H36N2.C2H2O4/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-23H,1-2,6-7,10-19H2;(H,3,4)(H,5,6)
InChIKeyNTUXCZVLGXGWBP-UHFFFAOYSA-N
XLogP4.21
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane?
The IUPAC name of oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane (CID 2913846) is oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane.
What is the SMILES notation for oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane?
The canonical SMILES for oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane is O=C(O)C(=O)O.c1ccc(C2CCC(N3CCC(N4CCCCCC4)CC3)CC2)cc1.
What is the InChIKey of oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane?
The InChIKey is NTUXCZVLGXGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2.C2H2O4/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-23H,1-2,6-7,10-19H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane?
oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane has a molecular weight of 430.59 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[1-(4-phenylcyclohexyl)piperidin-4-yl]azepane is sourced from PubChem (CID 2913846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).