ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate

C20H30INO2 — CID 89406424

IUPACethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate
SMILESCCOC(=O)CNC(CC(C)C)C1(c2ccc(CI)cc2)CCC1
InChIInChI=1S/C20H30INO2/c1-4-24-19(23)14-22-18(12-15(2)3)20(10-5-11-20)17-8-6-16(13-21)7-9-17/h6-9,15,18,22H,4-5,10-14H2,1-3H3
InChIKeyPKLKPXSDRQTUMR-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.61
Rot. Bonds9

About ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate

ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate (PubChem CID 89406424) has the molecular formula C20H30INO2 and a molecular weight of 443.37 g/mol. Its IUPAC name is ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate
PubChem CID89406424
Molecular FormulaC20H30INO2
Molecular Weight443.37 g/mol
Exact Mass443.13
IUPAC Nameethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate
SMILESCCOC(=O)CNC(CC(C)C)C1(c2ccc(CI)cc2)CCC1
InChIInChI=1S/C20H30INO2/c1-4-24-19(23)14-22-18(12-15(2)3)20(10-5-11-20)17-8-6-16(13-21)7-9-17/h6-9,15,18,22H,4-5,10-14H2,1-3H3
InChIKeyPKLKPXSDRQTUMR-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate (CID 89406424) is ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate is CCOC(=O)CNC(CC(C)C)C1(c2ccc(CI)cc2)CCC1.
What is the InChIKey of ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate?
The InChIKey is PKLKPXSDRQTUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30INO2/c1-4-24-19(23)14-22-18(12-15(2)3)20(10-5-11-20)17-8-6-16(13-21)7-9-17/h6-9,15,18,22H,4-5,10-14H2,1-3H3.
What are the key properties of ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate?
ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate has a molecular weight of 443.37 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[1-[4-(iodomethyl)phenyl]cyclobutyl]-3-methylbutyl]amino]acetate is sourced from PubChem (CID 89406424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).