N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide

C16H17N3O2 — CID 3146651

IUPACN-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCn2ccnc2)oc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-12-13-5-2-3-6-14(13)21-15(12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,20)
InChIKeyWDSDUULKTDVWQT-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.76
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide

N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 3146651) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID3146651
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCn2ccnc2)oc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-12-13-5-2-3-6-14(13)21-15(12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,20)
InChIKeyWDSDUULKTDVWQT-UHFFFAOYSA-N
XLogP2.76
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.76
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)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide (CID 3146651) is N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCCn2ccnc2)oc2ccccc12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WDSDUULKTDVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-13-5-2-3-6-14(13)21-15(12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,20).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 2.76, 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)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3146651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).