1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid

C27H34N2O4 — CID 13097869

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid
SMILESCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-2-3-16-24-19-25-17-14-22(15-18-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-3(6)1-2-4(7)8/h4-13,19,22-23H,2-3,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-19+;2-1+
InChIKeyCRAITQQFNZPQPG-RJAITLGKSA-N
MW450.58 g/mol
LogP5.07
Rot. Bonds9

About 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid

1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid (PubChem CID 13097869) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid
PubChem CID13097869
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid
SMILESCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-2-3-16-24-19-25-17-14-22(15-18-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-3(6)1-2-4(7)8/h4-13,19,22-23H,2-3,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-19+;2-1+
InChIKeyCRAITQQFNZPQPG-RJAITLGKSA-N
XLogP5.07
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid (CID 13097869) is 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid is CCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid?
The InChIKey is CRAITQQFNZPQPG-RJAITLGKSA-N. The full InChI is InChI=1S/C23H30N2.C4H4O4/c1-2-3-16-24-19-25-17-14-22(15-18-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-3(6)1-2-4(7)8/h4-13,19,22-23H,2-3,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-19+;2-1+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid?
1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid has a molecular weight of 450.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid is sourced from PubChem (CID 13097869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).