N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide

C23H20INO3 — CID 56728490

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
SMILESO=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCO2)c1ccccc1I
InChIInChI=1S/C23H20INO3/c24-19-9-5-4-8-18(19)23(26)25-20(14-16-6-2-1-3-7-16)17-10-11-21-22(15-17)28-13-12-27-21/h1-11,15,20H,12-14H2,(H,25,26)
InChIKeyKVQGDSVXNGEOMS-UHFFFAOYSA-N
MW485.32 g/mol
LogP4.78
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide (PubChem CID 56728490) has the molecular formula C23H20INO3 and a molecular weight of 485.32 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
PubChem CID56728490
Molecular FormulaC23H20INO3
Molecular Weight485.32 g/mol
Exact Mass485.05
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
SMILESO=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCO2)c1ccccc1I
InChIInChI=1S/C23H20INO3/c24-19-9-5-4-8-18(19)23(26)25-20(14-16-6-2-1-3-7-16)17-10-11-21-22(15-17)28-13-12-27-21/h1-11,15,20H,12-14H2,(H,25,26)
InChIKeyKVQGDSVXNGEOMS-UHFFFAOYSA-N
XLogP4.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
5-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-methoxybenzamide
CID 56728485
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46969370
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenylmethoxybenzamide
CID 9166024
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
(1R,2S)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171263056
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171268731

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide (CID 56728490) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide is O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCO2)c1ccccc1I.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide?
The InChIKey is KVQGDSVXNGEOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20INO3/c24-19-9-5-4-8-18(19)23(26)25-20(14-16-6-2-1-3-7-16)17-10-11-21-22(15-17)28-13-12-27-21/h1-11,15,20H,12-14H2,(H,25,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide has a molecular weight of 485.32 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide is sourced from PubChem (CID 56728490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).