tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C19H30INO6 — CID 138695945

IUPACtert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(I)cc1
InChIInChI=1S/C19H30INO6/c1-19(2,3)27-18(22)21-8-9-23-10-11-24-12-13-25-14-15-26-17-6-4-16(20)5-7-17/h4-7H,8-15H2,1-3H3,(H,21,22)
InChIKeyHKVBRCOMWPGYKJ-UHFFFAOYSA-N
MW495.35 g/mol
LogP3.24
Rot. Bonds13

About tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138695945) has the molecular formula C19H30INO6 and a molecular weight of 495.35 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID138695945
Molecular FormulaC19H30INO6
Molecular Weight495.35 g/mol
Exact Mass495.11
IUPAC Nametert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(I)cc1
InChIInChI=1S/C19H30INO6/c1-19(2,3)27-18(22)21-8-9-23-10-11-24-12-13-25-14-15-26-17-6-4-16(20)5-7-17/h4-7H,8-15H2,1-3H3,(H,21,22)
InChIKeyHKVBRCOMWPGYKJ-UHFFFAOYSA-N
XLogP3.24
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
CID 157282265
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 138695945) is tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is HKVBRCOMWPGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30INO6/c1-19(2,3)27-18(22)21-8-9-23-10-11-24-12-13-25-14-15-26-17-6-4-16(20)5-7-17/h4-7H,8-15H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 495.35 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).