N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H20INO3 — CID 107848624

IUPACN-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCCCCCI)c1cccc2c1OCCO2
InChIInChI=1S/C15H20INO3/c16-8-3-1-2-4-9-17-15(18)12-6-5-7-13-14(12)20-11-10-19-13/h5-7H,1-4,8-11H2,(H,17,18)
InChIKeyWCDVELDFESVRIJ-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.18
Rot. Bonds7

About N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 107848624) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID107848624
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC NameN-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCCCCCI)c1cccc2c1OCCO2
InChIInChI=1S/C15H20INO3/c16-8-3-1-2-4-9-17-15(18)12-6-5-7-13-14(12)20-11-10-19-13/h5-7H,1-4,8-11H2,(H,17,18)
InChIKeyWCDVELDFESVRIJ-UHFFFAOYSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.18
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-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 119391345
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52772937
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-(6-iodohexyl)naphthalene-1-carboxamide
CID 107848597

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 107848624) is N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCCCCCCI)c1cccc2c1OCCO2.
What is the InChIKey of N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is WCDVELDFESVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c16-8-3-1-2-4-9-17-15(18)12-6-5-7-13-14(12)20-11-10-19-13/h5-7H,1-4,8-11H2,(H,17,18).
What are the key properties of N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 389.23 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 107848624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).