1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)

C34H37ClN2O8 — CID 6436573

IUPAC1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
SMILESClc1ccc(C(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29ClN2.2C4H4O4/c27-25-13-11-24(12-14-25)26(23-9-5-2-6-10-23)15-16-28-17-19-29(20-18-28)21-22-7-3-1-4-8-22;2*5-3(6)1-2-4(7)8/h1-14,26H,15-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHXKZYDGLXUAIRN-SPIKMXEPSA-N
MW637.13 g/mol
LogP5.10
Rot. Bonds11

About 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)

1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid) (PubChem CID 6436573) has the molecular formula C34H37ClN2O8 and a molecular weight of 637.13 g/mol. Its IUPAC name is 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid).

Molecular Properties

Compound Name1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
PubChem CID6436573
Molecular FormulaC34H37ClN2O8
Molecular Weight637.13 g/mol
Exact Mass636.22
IUPAC Name1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
SMILESClc1ccc(C(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29ClN2.2C4H4O4/c27-25-13-11-24(12-14-25)26(23-9-5-2-6-10-23)15-16-28-17-19-29(20-18-28)21-22-7-3-1-4-8-22;2*5-3(6)1-2-4(7)8/h1-14,26H,15-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHXKZYDGLXUAIRN-SPIKMXEPSA-N
XLogP5.10
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.13
LogP ≤ 55.10
H-Bond Donors ≤ 54
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-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)?
The IUPAC name of 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid) (CID 6436573) is 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid).
What is the SMILES notation for 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)?
The canonical SMILES for 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid) is Clc1ccc(C(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)?
The InChIKey is HXKZYDGLXUAIRN-SPIKMXEPSA-N. The full InChI is InChI=1S/C26H29ClN2.2C4H4O4/c27-25-13-11-24(12-14-25)26(23-9-5-2-6-10-23)15-16-28-17-19-29(20-18-28)21-22-7-3-1-4-8-22;2*5-3(6)1-2-4(7)8/h1-14,26H,15-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)?
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid) has a molecular weight of 637.13 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 6436573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).