(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine

C25H31NO4 — CID 11682970

IUPAC(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOASPNIMFGJVLES-BTJKTKAUSA-N
MW409.53 g/mol
LogP4.60
Rot. Bonds8

About (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine

(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine (PubChem CID 11682970) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
PubChem CID11682970
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOASPNIMFGJVLES-BTJKTKAUSA-N
XLogP4.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355
oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
CID 90483695
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
CID 160861580
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 70414111
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 21474237
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine?
The IUPAC name of (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine (CID 11682970) is (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine is O=C(O)/C=C\C(=O)O.c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine?
The InChIKey is OASPNIMFGJVLES-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine?
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine has a molecular weight of 409.53 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine is sourced from PubChem (CID 11682970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).