[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate

C18H28INO3 — CID 69365611

IUPAC[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate
SMILESCc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CCCI
InChIInChI=1S/C18H28INO3/c1-13(2)15-12-16(23-18(21)7-6-8-19)14(3)11-17(15)22-10-9-20(4)5/h11-13H,6-10H2,1-5H3
InChIKeyNDKCORKFFPTXOJ-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.18
Rot. Bonds9

About [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate

[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate (PubChem CID 69365611) has the molecular formula C18H28INO3 and a molecular weight of 433.33 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate
PubChem CID69365611
Molecular FormulaC18H28INO3
Molecular Weight433.33 g/mol
Exact Mass433.11
IUPAC Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate
SMILESCc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CCCI
InChIInChI=1S/C18H28INO3/c1-13(2)15-12-16(23-18(21)7-6-8-19)14(3)11-17(15)22-10-9-20(4)5/h11-13H,6-10H2,1-5H3
InChIKeyNDKCORKFFPTXOJ-UHFFFAOYSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 5-[(1-nitrososulfanylcyclohexyl)methylamino]-5-oxopentanoate
CID 10142144
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one
CID 23276381
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
CID 58592307
(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
CID 155566953
2-(5-ethyl-2-propan-2-ylphenoxy)-N,N-dimethylethanamine
CID 166537892
4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82910616
[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
CID 20836620
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate (CID 69365611) is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate is Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CCCI.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate?
The InChIKey is NDKCORKFFPTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28INO3/c1-13(2)15-12-16(23-18(21)7-6-8-19)14(3)11-17(15)22-10-9-20(4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate?
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate has a molecular weight of 433.33 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate is sourced from PubChem (CID 69365611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).