2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide

C22H20INO6 — CID 101151006

IUPAC2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide
SMILESCOc1cc(I)c(C(=O)N(C)c2ccc(OC)c3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C22H20INO6/c1-24(22(25)14-9-18(27-3)19(28-4)10-15(14)23)16-5-6-17(26-2)13-8-21-20(7-12(13)16)29-11-30-21/h5-10H,11H2,1-4H3
InChIKeySNOWOBSXBFTWLU-UHFFFAOYSA-N
MW521.31 g/mol
LogP4.48
Rot. Bonds5

About 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide

2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide (PubChem CID 101151006) has the molecular formula C22H20INO6 and a molecular weight of 521.31 g/mol. Its IUPAC name is 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide.

Molecular Properties

Compound Name2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide
PubChem CID101151006
Molecular FormulaC22H20INO6
Molecular Weight521.31 g/mol
Exact Mass521.03
IUPAC Name2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide
SMILESCOc1cc(I)c(C(=O)N(C)c2ccc(OC)c3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C22H20INO6/c1-24(22(25)14-9-18(27-3)19(28-4)10-15(14)23)16-5-6-17(26-2)13-8-21-20(7-12(13)16)29-11-30-21/h5-10H,11H2,1-4H3
InChIKeySNOWOBSXBFTWLU-UHFFFAOYSA-N
XLogP4.48
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
CID 66629643
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
CID 22139496
N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide
CID 22139525
[2-[benzo[f][1,3]benzodioxol-5-yl(methyl)carbamoyl]-3,4-dimethoxyphenyl] trifluoromethanesulfonate
CID 15377940
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111844081
3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119177603
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
CID 10740711
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide?
The IUPAC name of 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide (CID 101151006) is 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide.
What is the SMILES notation for 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide?
The canonical SMILES for 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide is COc1cc(I)c(C(=O)N(C)c2ccc(OC)c3cc4c(cc23)OCO4)cc1OC.
What is the InChIKey of 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide?
The InChIKey is SNOWOBSXBFTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20INO6/c1-24(22(25)14-9-18(27-3)19(28-4)10-15(14)23)16-5-6-17(26-2)13-8-21-20(7-12(13)16)29-11-30-21/h5-10H,11H2,1-4H3.
What are the key properties of 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide?
2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide has a molecular weight of 521.31 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,5-dimethoxy-N-(5-methoxybenzo[f][1,3]benzodioxol-8-yl)-N-methylbenzamide is sourced from PubChem (CID 101151006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).