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

C17H16INO3 — CID 27839938

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
SMILESC[C@@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16INO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyBOLYVFZRZXRZAN-LLVKDONJSA-N
MW409.22 g/mol
LogP3.55
Rot. Bonds3

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

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide (PubChem CID 27839938) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
PubChem CID27839938
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
SMILESC[C@@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16INO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyBOLYVFZRZXRZAN-LLVKDONJSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 41170534
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide (CID 27839938) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide is C[C@@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide?
The InChIKey is BOLYVFZRZXRZAN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16INO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide has a molecular weight of 409.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide is sourced from PubChem (CID 27839938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).