2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide

C31H42N2O4 — CID 10207559

IUPAC2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
SMILESCCCCc1oc2ccc(C(N)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H42N2O4/c1-4-7-11-28-29(26-22-24(31(32)35)14-17-27(26)37-28)30(34)23-12-15-25(16-13-23)36-21-10-20-33(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,35)
InChIKeyTVSNLUACOXEIGP-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.78
Rot. Bonds17

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

2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide (PubChem CID 10207559) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
PubChem CID10207559
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
SMILESCCCCc1oc2ccc(C(N)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H42N2O4/c1-4-7-11-28-29(26-22-24(31(32)35)14-17-27(26)37-28)30(34)23-12-15-25(16-13-23)36-21-10-20-33(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,35)
InChIKeyTVSNLUACOXEIGP-UHFFFAOYSA-N
XLogP6.78
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.78
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 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide?
The IUPAC name of 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide (CID 10207559) is 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide is CCCCc1oc2ccc(C(N)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide?
The InChIKey is TVSNLUACOXEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-4-7-11-28-29(26-22-24(31(32)35)14-17-27(26)37-28)30(34)23-12-15-25(16-13-23)36-21-10-20-33(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,35).
What are the key properties of 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide?
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide has a molecular weight of 506.69 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 10207559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).