tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate

C18H20INO3 — CID 58104450

IUPACtert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cccc(I)c2)c1
InChIInChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-12-13-6-4-8-15(10-13)22-16-9-5-7-14(19)11-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyLBJXLNAYVMYIDU-UHFFFAOYSA-N
MW425.27 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate

tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate (PubChem CID 58104450) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
PubChem CID58104450
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Nametert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cccc(I)c2)c1
InChIInChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-12-13-6-4-8-15(10-13)22-16-9-5-7-14(19)11-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyLBJXLNAYVMYIDU-UHFFFAOYSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
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tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
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tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
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tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate (CID 58104450) is tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(Oc2cccc(I)c2)c1.
What is the InChIKey of tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate?
The InChIKey is LBJXLNAYVMYIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-12-13-6-4-8-15(10-13)22-16-9-5-7-14(19)11-16/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate?
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate has a molecular weight of 425.27 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 58104450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).