N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C15H20INO2 — CID 107848625

IUPACN-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(NCCCCCCI)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H20INO2/c16-8-3-1-2-4-9-17-15(18)13-5-6-14-12(11-13)7-10-19-14/h5-6,11H,1-4,7-10H2,(H,17,18)
InChIKeyJWVJMEWFZWJJNJ-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.35
Rot. Bonds7

About N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 107848625) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID107848625
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC NameN-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(NCCCCCCI)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H20INO2/c16-8-3-1-2-4-9-17-15(18)13-5-6-14-12(11-13)7-10-19-14/h5-6,11H,1-4,7-10H2,(H,17,18)
InChIKeyJWVJMEWFZWJJNJ-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-[3-(cyclopropylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62201269
N-[3-(cyclopropylmethoxy)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46493024
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166416
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113414856
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 107848625) is N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(NCCCCCCI)c1ccc2c(c1)CCO2.
What is the InChIKey of N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is JWVJMEWFZWJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c16-8-3-1-2-4-9-17-15(18)13-5-6-14-12(11-13)7-10-19-14/h5-6,11H,1-4,7-10H2,(H,17,18).
What are the key properties of N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 373.23 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 107848625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).