1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)

C28H34N2O8 — CID 45488276

IUPAC1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2.2C4H4O4/c1-3-7-18(8-4-1)11-14-21-20-12-15-22(16-13-20)17-19-9-5-2-6-10-19;2*5-3(6)1-2-4(7)8/h1-10,20-21H,11-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyIKVYXJCNJAIPCK-LVEZLNDCSA-N
MW526.59 g/mol
LogP2.91
Rot. Bonds10

About 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)

1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid) (PubChem CID 45488276) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)
PubChem CID45488276
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2.2C4H4O4/c1-3-7-18(8-4-1)11-14-21-20-12-15-22(16-13-20)17-19-9-5-2-6-10-19;2*5-3(6)1-2-4(7)8/h1-10,20-21H,11-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyIKVYXJCNJAIPCK-LVEZLNDCSA-N
XLogP2.91
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid) (CID 45488276) is 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid) is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)?
The InChIKey is IKVYXJCNJAIPCK-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H26N2.2C4H4O4/c1-3-7-18(8-4-1)11-14-21-20-12-15-22(16-13-20)17-19-9-5-2-6-10-19;2*5-3(6)1-2-4(7)8/h1-10,20-21H,11-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)?
1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid) has a molecular weight of 526.59 g/mol, XLogP of 2.91, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 45488276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).