2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide

C25H21IN2O5 — CID 17171639

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(I)c4)cc3C2=O)cc1OC
InChIInChI=1S/C25H21IN2O5/c1-32-21-9-6-15(12-22(21)33-2)10-11-28-24(30)19-8-7-16(13-20(19)25(28)31)23(29)27-18-5-3-4-17(26)14-18/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)
InChIKeyVXWRLNKYKLOIBD-UHFFFAOYSA-N
MW556.36 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide

2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17171639) has the molecular formula C25H21IN2O5 and a molecular weight of 556.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID17171639
Molecular FormulaC25H21IN2O5
Molecular Weight556.36 g/mol
Exact Mass556.05
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(I)c4)cc3C2=O)cc1OC
InChIInChI=1S/C25H21IN2O5/c1-32-21-9-6-15(12-22(21)33-2)10-11-28-24(30)19-8-7-16(13-20(19)25(28)31)23(29)27-18-5-3-4-17(26)14-18/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)
InChIKeyVXWRLNKYKLOIBD-UHFFFAOYSA-N
XLogP4.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 45494964
3-hydroxy-N-(3-iodophenyl)-4-methoxybenzamide
CID 79672942
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35385832
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
N-(3-iodophenyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 27284595
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
N-(3-iodophenyl)-2-[3-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3492403
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
CID 29132287

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 17171639) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(I)c4)cc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VXWRLNKYKLOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21IN2O5/c1-32-21-9-6-15(12-22(21)33-2)10-11-28-24(30)19-8-7-16(13-20(19)25(28)31)23(29)27-18-5-3-4-17(26)14-18/h3-9,12-14H,10-11H2,1-2H3,(H,27,29).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 556.36 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17171639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).