N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide

C32H44N2O4 — CID 53472544

IUPACN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide
SMILESCCCCc1oc2ccc(NC(C)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H44N2O4/c1-5-8-12-30-31(28-23-26(33-24(4)35)15-18-29(28)38-30)32(36)25-13-16-27(17-14-25)37-22-11-21-34(19-9-6-2)20-10-7-3/h13-18,23H,5-12,19-22H2,1-4H3,(H,33,35)
InChIKeyPJPUSDWRLDFKEJ-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.64
Rot. Bonds17

About N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide (PubChem CID 53472544) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide
PubChem CID53472544
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide
SMILESCCCCc1oc2ccc(NC(C)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H44N2O4/c1-5-8-12-30-31(28-23-26(33-24(4)35)15-18-29(28)38-30)32(36)25-13-16-27(17-14-25)37-22-11-21-34(19-9-6-2)20-10-7-3/h13-18,23H,5-12,19-22H2,1-4H3,(H,33,35)
InChIKeyPJPUSDWRLDFKEJ-UHFFFAOYSA-N
XLogP7.64
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.64
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-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide (CID 53472544) is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide is CCCCc1oc2ccc(NC(C)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide?
The InChIKey is PJPUSDWRLDFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-5-8-12-30-31(28-23-26(33-24(4)35)15-18-29(28)38-30)32(36)25-13-16-27(17-14-25)37-22-11-21-34(19-9-6-2)20-10-7-3/h13-18,23H,5-12,19-22H2,1-4H3,(H,33,35).
What are the key properties of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide?
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide has a molecular weight of 520.71 g/mol, XLogP of 7.64, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 53472544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).