2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide

C28H42N4O4 — CID 167872257

IUPAC2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CCN(C(C)C(N)=O)CC2)CC1
InChIInChI=1S/C28H42N4O4/c1-3-4-9-25-26(23-8-5-6-10-24(23)36-25)28(34)32-14-11-22(12-15-32)35-20-7-13-30-16-18-31(19-17-30)21(2)27(29)33/h5-6,8,10,21-22H,3-4,7,9,11-20H2,1-2H3,(H2,29,33)
InChIKeyVADPOYLNBURWHD-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.28
Rot. Bonds11

About 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide

2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide (PubChem CID 167872257) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide
PubChem CID167872257
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CCN(C(C)C(N)=O)CC2)CC1
InChIInChI=1S/C28H42N4O4/c1-3-4-9-25-26(23-8-5-6-10-24(23)36-25)28(34)32-14-11-22(12-15-32)35-20-7-13-30-16-18-31(19-17-30)21(2)27(29)33/h5-6,8,10,21-22H,3-4,7,9,11-20H2,1-2H3,(H2,29,33)
InChIKeyVADPOYLNBURWHD-UHFFFAOYSA-N
XLogP3.28
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The IUPAC name of 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide (CID 167872257) is 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The canonical SMILES for 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide is CCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN2CCN(C(C)C(N)=O)CC2)CC1.
What is the InChIKey of 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The InChIKey is VADPOYLNBURWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-3-4-9-25-26(23-8-5-6-10-24(23)36-25)28(34)32-14-11-22(12-15-32)35-20-7-13-30-16-18-31(19-17-30)21(2)27(29)33/h5-6,8,10,21-22H,3-4,7,9,11-20H2,1-2H3,(H2,29,33).
What are the key properties of 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide?
2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide has a molecular weight of 498.67 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 167872257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).