2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate

C18H25BrINO4 — CID 162509386

IUPAC2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate
SMILESCC(C)C(=O)OCCN(CCOC(=O)C(C)(C)I)c1cccc(Br)c1
InChIInChI=1S/C18H25BrINO4/c1-13(2)16(22)24-10-8-21(15-7-5-6-14(19)12-15)9-11-25-17(23)18(3,4)20/h5-7,12-13H,8-11H2,1-4H3
InChIKeyCDWBAJLRXQULLQ-UHFFFAOYSA-N
MW526.21 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate

2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate (PubChem CID 162509386) has the molecular formula C18H25BrINO4 and a molecular weight of 526.21 g/mol. Its IUPAC name is 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate
PubChem CID162509386
Molecular FormulaC18H25BrINO4
Molecular Weight526.21 g/mol
Exact Mass525.00
IUPAC Name2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate
SMILESCC(C)C(=O)OCCN(CCOC(=O)C(C)(C)I)c1cccc(Br)c1
InChIInChI=1S/C18H25BrINO4/c1-13(2)16(22)24-10-8-21(15-7-5-6-14(19)12-15)9-11-25-17(23)18(3,4)20/h5-7,12-13H,8-11H2,1-4H3
InChIKeyCDWBAJLRXQULLQ-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,N-bis(2-methoxyethyl)aniline
CID 146003902
N-(3-bromophenyl)-N,2,2-trimethylpropanamide
CID 172560742
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
N-(3-bromophenyl)-2,2-dimethyl-N-phenylpropanamide
CID 172560756
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263
3-bromo-N-ethyl-N-propylaniline
CID 58544975
N-(3-bromophenyl)-2-hydroxy-N-methylpropanamide
CID 115140581
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
ethyl N-(3-bromophenyl)-N-carbamoylcarbamate
CID 3054380

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate?
The IUPAC name of 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate (CID 162509386) is 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate.
What is the SMILES notation for 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate?
The canonical SMILES for 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate is CC(C)C(=O)OCCN(CCOC(=O)C(C)(C)I)c1cccc(Br)c1.
What is the InChIKey of 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate?
The InChIKey is CDWBAJLRXQULLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrINO4/c1-13(2)16(22)24-10-8-21(15-7-5-6-14(19)12-15)9-11-25-17(23)18(3,4)20/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate?
2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate has a molecular weight of 526.21 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-N-[2-(2-methylpropanoyloxy)ethyl]anilino]ethyl 2-iodo-2-methylpropanoate is sourced from PubChem (CID 162509386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).