2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide

C25H31NO2 — CID 10022490

IUPAC2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide
SMILESCC(C)C(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIInChI=1S/C25H31NO2/c1-19(2)25(27)26-17-9-14-21-13-8-16-24-23(21)18-22(28-24)15-7-6-12-20-10-4-3-5-11-20/h3-5,8,10-11,13,16,18-19H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27)
InChIKeyNIJOQZMKKASVRL-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.70
Rot. Bonds10

About 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide

2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide (PubChem CID 10022490) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide
PubChem CID10022490
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide
SMILESCC(C)C(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12
InChIInChI=1S/C25H31NO2/c1-19(2)25(27)26-17-9-14-21-13-8-16-24-23(21)18-22(28-24)15-7-6-12-20-10-4-3-5-11-20/h3-5,8,10-11,13,16,18-19H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27)
InChIKeyNIJOQZMKKASVRL-UHFFFAOYSA-N
XLogP5.70
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide (CID 10022490) is 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide is CC(C)C(=O)NCCCc1cccc2oc(CCCCc3ccccc3)cc12.
What is the InChIKey of 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide?
The InChIKey is NIJOQZMKKASVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-19(2)25(27)26-17-9-14-21-13-8-16-24-23(21)18-22(28-24)15-7-6-12-20-10-4-3-5-11-20/h3-5,8,10-11,13,16,18-19H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide?
2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide has a molecular weight of 377.53 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]propyl]propanamide is sourced from PubChem (CID 10022490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).