N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide

C32H62N4O3 — CID 167209953

IUPACN-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
SMILESCC(C)CCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NC(C)C)CC2)CC1
InChIInChI=1S/C32H62N4O3/c1-27(2)9-8-26-39-25-6-5-18-33-31(37)16-23-35-19-12-29(13-20-35)10-7-11-30-14-21-36(22-15-30)24-17-32(38)34-28(3)4/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyZUOIJMCPDUWOFS-UHFFFAOYSA-N
MW550.87 g/mol
LogP5.23
Rot. Bonds20

About N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide

N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide (PubChem CID 167209953) has the molecular formula C32H62N4O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
PubChem CID167209953
Molecular FormulaC32H62N4O3
Molecular Weight550.87 g/mol
Exact Mass550.48
IUPAC NameN-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
SMILESCC(C)CCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NC(C)C)CC2)CC1
InChIInChI=1S/C32H62N4O3/c1-27(2)9-8-26-39-25-6-5-18-33-31(37)16-23-35-19-12-29(13-20-35)10-7-11-30-14-21-36(22-15-30)24-17-32(38)34-28(3)4/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyZUOIJMCPDUWOFS-UHFFFAOYSA-N
XLogP5.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The IUPAC name of N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide (CID 167209953) is N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide.
What is the SMILES notation for N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The canonical SMILES for N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide is CC(C)CCCOCCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NC(C)C)CC2)CC1.
What is the InChIKey of N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
The InChIKey is ZUOIJMCPDUWOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N4O3/c1-27(2)9-8-26-39-25-6-5-18-33-31(37)16-23-35-19-12-29(13-20-35)10-7-11-30-14-21-36(22-15-30)24-17-32(38)34-28(3)4/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide?
N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide has a molecular weight of 550.87 g/mol, XLogP of 5.23, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpentoxy)butyl]-3-[4-[3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 167209953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).