(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid

C29H43N3O5 — CID 20844947

IUPAC(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid
SMILESCCCC/C=C1\CCCC\C1=N/OCCCN1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H39N3O.C4H4O4/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23;5-3(6)1-2-4(7)8/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-13+,26-25+;2-1+
InChIKeyAQWFZGLQHBQTCU-PEMAVYBQSA-N
MW513.68 g/mol
LogP4.97
Rot. Bonds12

About (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid

(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid (PubChem CID 20844947) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid
PubChem CID20844947
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid
SMILESCCCC/C=C1\CCCC\C1=N/OCCCN1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H39N3O.C4H4O4/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23;5-3(6)1-2-4(7)8/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-13+,26-25+;2-1+
InChIKeyAQWFZGLQHBQTCU-PEMAVYBQSA-N
XLogP4.97
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid?
The IUPAC name of (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid (CID 20844947) is (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid.
What is the SMILES notation for (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid?
The canonical SMILES for (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid is CCCC/C=C1\CCCC\C1=N/OCCCN1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid?
The InChIKey is AQWFZGLQHBQTCU-PEMAVYBQSA-N. The full InChI is InChI=1S/C25H39N3O.C4H4O4/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23;5-3(6)1-2-4(7)8/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3;1-2H,(H,5,6)(H,7,8)/b24-13+,26-25+;2-1+.
What are the key properties of (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid?
(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid has a molecular weight of 513.68 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid is sourced from PubChem (CID 20844947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).