3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide

C21H22I2N2O2 — CID 12546345

IUPAC3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)C(CC(=O)Nc2ccc(I)cc2)CC1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H22I2N2O2/c1-21(2)13(12-19(26)24-16-7-3-14(22)4-8-16)11-18(21)20(27)25-17-9-5-15(23)6-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyZZDICLOOLNUWRV-UHFFFAOYSA-N
MW588.23 g/mol
LogP5.53
Rot. Bonds5

About 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide

3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 12546345) has the molecular formula C21H22I2N2O2 and a molecular weight of 588.23 g/mol. Its IUPAC name is 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID12546345
Molecular FormulaC21H22I2N2O2
Molecular Weight588.23 g/mol
Exact Mass587.98
IUPAC Name3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)C(CC(=O)Nc2ccc(I)cc2)CC1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H22I2N2O2/c1-21(2)13(12-19(26)24-16-7-3-14(22)4-8-16)11-18(21)20(27)25-17-9-5-15(23)6-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyZZDICLOOLNUWRV-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.23
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide (CID 12546345) is 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide is CC1(C)C(CC(=O)Nc2ccc(I)cc2)CC1C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is ZZDICLOOLNUWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22I2N2O2/c1-21(2)13(12-19(26)24-16-7-3-14(22)4-8-16)11-18(21)20(27)25-17-9-5-15(23)6-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide?
3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 588.23 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodoanilino)-2-oxoethyl]-N-(4-iodophenyl)-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 12546345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).