N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

C52H72N6O9 — CID 57390116

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIInChI=1S/C52H72N6O9/c1-61-49-19-5-3-17-47(49)57-29-25-55(26-30-57)23-9-7-21-53-51(59)43-13-11-15-45(41-43)66-39-37-64-35-33-63-34-36-65-38-40-67-46-16-12-14-44(42-46)52(60)54-22-8-10-24-56-27-31-58(32-28-56)48-18-4-6-20-50(48)62-2/h3-6,11-20,41-42H,7-10,21-40H2,1-2H3,(H,53,59)(H,54,60)
InChIKeyLEFBFLOSCAEZAG-UHFFFAOYSA-N
MW925.18 g/mol
LogP5.88
Rot. Bonds30

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 57390116) has the molecular formula C52H72N6O9 and a molecular weight of 925.18 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
PubChem CID57390116
Molecular FormulaC52H72N6O9
Molecular Weight925.18 g/mol
Exact Mass924.54
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIInChI=1S/C52H72N6O9/c1-61-49-19-5-3-17-47(49)57-29-25-55(26-30-57)23-9-7-21-53-51(59)43-13-11-15-45(41-43)66-39-37-64-35-33-63-34-36-65-38-40-67-46-16-12-14-44(42-46)52(60)54-22-8-10-24-56-27-31-58(32-28-56)48-18-4-6-20-50(48)62-2/h3-6,11-20,41-42H,7-10,21-40H2,1-2H3,(H,53,59)(H,54,60)
InChIKeyLEFBFLOSCAEZAG-UHFFFAOYSA-N
XLogP5.88
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.18
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (CID 57390116) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The InChIKey is LEFBFLOSCAEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O9/c1-61-49-19-5-3-17-47(49)57-29-25-55(26-30-57)23-9-7-21-53-51(59)43-13-11-15-45(41-43)66-39-37-64-35-33-63-34-36-65-38-40-67-46-16-12-14-44(42-46)52(60)54-22-8-10-24-56-27-31-58(32-28-56)48-18-4-6-20-50(48)62-2/h3-6,11-20,41-42H,7-10,21-40H2,1-2H3,(H,53,59)(H,54,60).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 925.18 g/mol, XLogP of 5.88, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[2-[2-[2-[2-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 57390116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).