2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide

C27H36N4O2 — CID 11341394

IUPAC2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C27H36N4O2/c28-27(33)23-12-5-6-14-25(23)31-19-17-30(18-20-31)16-7-1-2-15-26(32)29-24-13-8-10-21-9-3-4-11-22(21)24/h3-6,9,11-12,14,24H,1-2,7-8,10,13,15-20H2,(H2,28,33)(H,29,32)
InChIKeyCUNIRIUQESLLLU-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.66
Rot. Bonds9

About 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide

2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide (PubChem CID 11341394) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide
PubChem CID11341394
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C27H36N4O2/c28-27(33)23-12-5-6-14-25(23)31-19-17-30(18-20-31)16-7-1-2-15-26(32)29-24-13-8-10-21-9-3-4-11-22(21)24/h3-6,9,11-12,14,24H,1-2,7-8,10,13,15-20H2,(H2,28,33)(H,29,32)
InChIKeyCUNIRIUQESLLLU-UHFFFAOYSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide (CID 11341394) is 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide is NC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide?
The InChIKey is CUNIRIUQESLLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c28-27(33)23-12-5-6-14-25(23)31-19-17-30(18-20-31)16-7-1-2-15-26(32)29-24-13-8-10-21-9-3-4-11-22(21)24/h3-6,9,11-12,14,24H,1-2,7-8,10,13,15-20H2,(H2,28,33)(H,29,32).
What are the key properties of 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide?
2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide has a molecular weight of 448.61 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 11341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).