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

C26H32N2O4 — CID 13097866

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid
SMILESCC(C)/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2.C4H4O4/c1-18(2)23-17-24-15-13-21(14-16-24)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;5-3(6)1-2-4(7)8/h3-12,17-18,21-22H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-17+;2-1+
InChIKeyHRAWIBYPXAKLJR-GGODBPQLSA-N
MW436.55 g/mol
LogP4.68
Rot. Bonds7

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

1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid (PubChem CID 13097866) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid
PubChem CID13097866
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid
SMILESCC(C)/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H28N2.C4H4O4/c1-18(2)23-17-24-15-13-21(14-16-24)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;5-3(6)1-2-4(7)8/h3-12,17-18,21-22H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-17+;2-1+
InChIKeyHRAWIBYPXAKLJR-GGODBPQLSA-N
XLogP4.68
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylmethanimine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid (CID 13097866) is 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid is CC(C)/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-propan-2-ylmethanimine;(E)-but-2-enedioic acid?
The InChIKey is HRAWIBYPXAKLJR-GGODBPQLSA-N. The full InChI is InChI=1S/C22H28N2.C4H4O4/c1-18(2)23-17-24-15-13-21(14-16-24)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;5-3(6)1-2-4(7)8/h3-12,17-18,21-22H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-17+;2-1+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid?
1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid has a molecular weight of 436.55 g/mol, XLogP of 4.68, 7 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-propan-2-ylmethanimine;(E)-but-2-enedioic acid is sourced from PubChem (CID 13097866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).