2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate

C17H23I2NO4 — CID 162508887

IUPAC2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate
SMILESCc1ccc(N(CCOC(=O)C(C)I)CCOC(=O)C(C)I)cc1
InChIInChI=1S/C17H23I2NO4/c1-12-4-6-15(7-5-12)20(8-10-23-16(21)13(2)18)9-11-24-17(22)14(3)19/h4-7,13-14H,8-11H2,1-3H3
InChIKeyYBDWMUOCXICYMD-UHFFFAOYSA-N
MW559.18 g/mol
LogP3.53
Rot. Bonds9

About 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate

2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate (PubChem CID 162508887) has the molecular formula C17H23I2NO4 and a molecular weight of 559.18 g/mol. Its IUPAC name is 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate.

Molecular Properties

Compound Name2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate
PubChem CID162508887
Molecular FormulaC17H23I2NO4
Molecular Weight559.18 g/mol
Exact Mass558.97
IUPAC Name2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate
SMILESCc1ccc(N(CCOC(=O)C(C)I)CCOC(=O)C(C)I)cc1
InChIInChI=1S/C17H23I2NO4/c1-12-4-6-15(7-5-12)20(8-10-23-16(21)13(2)18)9-11-24-17(22)14(3)19/h4-7,13-14H,8-11H2,1-3H3
InChIKeyYBDWMUOCXICYMD-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 29521
CID 29521
CID 113382
CID 113382
CID 174709
CID 174709
CID 21301195
CID 21301195
CID 763998
CID 763998
CID 13263396
CID 13263396
CID 119964
CID 119964
CID 29550
CID 29550
CID 72013265
CID 72013265
CID 12810861
CID 12810861
CID 14173852
CID 14173852
CID 60521722
CID 60521722

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate?
The IUPAC name of 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate (CID 162508887) is 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate.
What is the SMILES notation for 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate?
The canonical SMILES for 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate is Cc1ccc(N(CCOC(=O)C(C)I)CCOC(=O)C(C)I)cc1.
What is the InChIKey of 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate?
The InChIKey is YBDWMUOCXICYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23I2NO4/c1-12-4-6-15(7-5-12)20(8-10-23-16(21)13(2)18)9-11-24-17(22)14(3)19/h4-7,13-14H,8-11H2,1-3H3.
What are the key properties of 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate?
2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate has a molecular weight of 559.18 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate is sourced from PubChem (CID 162508887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).