N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide

C19H17N3O2 — CID 4555995

IUPACN-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C19H17N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11-13H,3,8,10H2,(H,21,23)
InChIKeyYCQXFGFPFJEFRZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.60
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide

N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide (PubChem CID 4555995) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide
PubChem CID4555995
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C19H17N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11-13H,3,8,10H2,(H,21,23)
InChIKeyYCQXFGFPFJEFRZ-UHFFFAOYSA-N
XLogP3.60
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide (CID 4555995) is N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide is O=C(NCCCn1ccnc1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is YCQXFGFPFJEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11-13H,3,8,10H2,(H,21,23).
What are the key properties of N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide?
N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 4555995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).