N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide

C31H33IN2O5 — CID 126262171

IUPACN-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C31H33IN2O5/c1-4-38-26-15-19(14-20(32)31(26)39-16-27(37)34-21-12-11-17(2)13-18(21)3)28-29-22(7-5-9-24(29)35)33-23-8-6-10-25(36)30(23)28/h11-15,28,33H,4-10,16H2,1-3H3,(H,34,37)
InChIKeyNDVFTXKAJVCEEK-UHFFFAOYSA-N
MW640.52 g/mol
LogP6.03
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide

N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide (PubChem CID 126262171) has the molecular formula C31H33IN2O5 and a molecular weight of 640.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
PubChem CID126262171
Molecular FormulaC31H33IN2O5
Molecular Weight640.52 g/mol
Exact Mass640.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C31H33IN2O5/c1-4-38-26-15-19(14-20(32)31(26)39-16-27(37)34-21-12-11-17(2)13-18(21)3)28-29-22(7-5-9-24(29)35)33-23-8-6-10-25(36)30(23)28/h11-15,28,33H,4-10,16H2,1-3H3,(H,34,37)
InChIKeyNDVFTXKAJVCEEK-UHFFFAOYSA-N
XLogP6.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126257640
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126261985
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3626096
N-(2,5-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126260259
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
CID 126366186
2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide
CID 126278473
2-[2,6-dichloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263998
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126267954
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228686
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126274092
N-(2,3-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 126265320
N-(3,4-dimethylphenyl)-2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-iodo-6-methoxyphenoxy]acetamide
CID 126269992

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide (CID 126262171) is N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide is CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide?
The InChIKey is NDVFTXKAJVCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33IN2O5/c1-4-38-26-15-19(14-20(32)31(26)39-16-27(37)34-21-12-11-17(2)13-18(21)3)28-29-22(7-5-9-24(29)35)33-23-8-6-10-25(36)30(23)28/h11-15,28,33H,4-10,16H2,1-3H3,(H,34,37).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide?
N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide has a molecular weight of 640.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide is sourced from PubChem (CID 126262171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).