N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C13H16INO3 — CID 106846069

IUPACN-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCCI)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16INO3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKeyOJKPEEUBXSAOJH-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.40
Rot. Bonds5

About N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 106846069) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID106846069
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC NameN-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCCI)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16INO3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKeyOJKPEEUBXSAOJH-UHFFFAOYSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 107848625
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(3-cyclopentyloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49002568
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336

Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 106846069) is N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCCCI)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OJKPEEUBXSAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,5-8H2,(H,15,16).
What are the key properties of N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 361.18 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 106846069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).