azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid

C23H34N2O5 — CID 2930873

IUPACazepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19;3-1(4)2(5)6/h3-5,10-11,20H,1-2,6-9,12-18H2;(H,3,4)(H,5,6)
InChIKeyFKSSRRKOIIMMIH-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.89
Rot. Bonds5

About azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid

azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid (PubChem CID 2930873) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid
PubChem CID2930873
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nameazepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19;3-1(4)2(5)6/h3-5,10-11,20H,1-2,6-9,12-18H2;(H,3,4)(H,5,6)
InChIKeyFKSSRRKOIIMMIH-UHFFFAOYSA-N
XLogP2.89
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.89
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 azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid (CID 2930873) is azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid is O=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid?
The InChIKey is FKSSRRKOIIMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.C2H2O4/c24-21(23-16-6-1-2-7-17-23)20-13-9-15-22(18-20)14-8-12-19-10-4-3-5-11-19;3-1(4)2(5)6/h3-5,10-11,20H,1-2,6-9,12-18H2;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid has a molecular weight of 418.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 2930873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).