N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide

C29H55N3O3 — CID 159954989

IUPACN-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide
SMILESCCCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CC)CC2)CC1
InChIInChI=1S/C29H55N3O3/c1-3-5-24-35-25-7-6-17-30-29(34)16-23-32-20-13-27(14-21-32)10-8-9-26-11-18-31(19-12-26)22-15-28(33)4-2/h26-27H,3-25H2,1-2H3,(H,30,34)
InChIKeyOCPGXTBTBQTKTJ-UHFFFAOYSA-N
MW493.78 g/mol
LogP5.05
Rot. Bonds19

About N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide

N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide (PubChem CID 159954989) has the molecular formula C29H55N3O3 and a molecular weight of 493.78 g/mol. Its IUPAC name is N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide
PubChem CID159954989
Molecular FormulaC29H55N3O3
Molecular Weight493.78 g/mol
Exact Mass493.42
IUPAC NameN-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide
SMILESCCCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CC)CC2)CC1
InChIInChI=1S/C29H55N3O3/c1-3-5-24-35-25-7-6-17-30-29(34)16-23-32-20-13-27(14-21-32)10-8-9-26-11-18-31(19-12-26)22-15-28(33)4-2/h26-27H,3-25H2,1-2H3,(H,30,34)
InChIKeyOCPGXTBTBQTKTJ-UHFFFAOYSA-N
XLogP5.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The IUPAC name of N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide (CID 159954989) is N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide.
What is the SMILES notation for N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The canonical SMILES for N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide is CCCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CC)CC2)CC1.
What is the InChIKey of N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The InChIKey is OCPGXTBTBQTKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3O3/c1-3-5-24-35-25-7-6-17-30-29(34)16-23-32-20-13-27(14-21-32)10-8-9-26-11-18-31(19-12-26)22-15-28(33)4-2/h26-27H,3-25H2,1-2H3,(H,30,34).
What are the key properties of N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide has a molecular weight of 493.78 g/mol, XLogP of 5.05, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxybutyl)-3-[4-[3-[1-(3-oxopentyl)piperidin-4-yl]propyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 159954989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).