N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

C27H36N2O4 — CID 2911426

IUPACN-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C25H34N2.C2H2O4/c1-3-9-22(10-4-1)15-18-27(21-23-11-5-2-6-12-23)25-16-19-26(20-17-25)24-13-7-8-14-24;3-1(4)2(5)6/h1-6,9-12,24-25H,7-8,13-21H2;(H,3,4)(H,5,6)
InChIKeyPSHJNSAKUSUOQO-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.29
Rot. Bonds7

About N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (PubChem CID 2911426) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
PubChem CID2911426
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C25H34N2.C2H2O4/c1-3-9-22(10-4-1)15-18-27(21-23-11-5-2-6-12-23)25-16-19-26(20-17-25)24-13-7-8-14-24;3-1(4)2(5)6/h1-6,9-12,24-25H,7-8,13-21H2;(H,3,4)(H,5,6)
InChIKeyPSHJNSAKUSUOQO-UHFFFAOYSA-N
XLogP4.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.29
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 N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (CID 2911426) is N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is O=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The InChIKey is PSHJNSAKUSUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2.C2H2O4/c1-3-9-22(10-4-1)15-18-27(21-23-11-5-2-6-12-23)25-16-19-26(20-17-25)24-13-7-8-14-24;3-1(4)2(5)6/h1-6,9-12,24-25H,7-8,13-21H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid has a molecular weight of 452.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-cyclopentyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is sourced from PubChem (CID 2911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).