tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate

C18H18I2N2O3 — CID 171397270

IUPACtert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Nc1ccccc1I)c1ccccc1I
InChIInChI=1S/C18H18I2N2O3/c1-18(2,3)25-17(24)22(15-11-7-5-9-13(15)20)16(23)21-14-10-6-4-8-12(14)19/h4-11H,1-3H3,(H,21,23)
InChIKeyOZYHNCBHTYSBJR-UHFFFAOYSA-N
MW564.16 g/mol
LogP5.87
Rot. Bonds2

About tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate

tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate (PubChem CID 171397270) has the molecular formula C18H18I2N2O3 and a molecular weight of 564.16 g/mol. Its IUPAC name is tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
PubChem CID171397270
Molecular FormulaC18H18I2N2O3
Molecular Weight564.16 g/mol
Exact Mass563.94
IUPAC Nametert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Nc1ccccc1I)c1ccccc1I
InChIInChI=1S/C18H18I2N2O3/c1-18(2,3)25-17(24)22(15-11-7-5-9-13(15)20)16(23)21-14-10-6-4-8-12(14)19/h4-11H,1-3H3,(H,21,23)
InChIKeyOZYHNCBHTYSBJR-UHFFFAOYSA-N
XLogP5.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 55.87
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

tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
tert-butyl N-buta-2,3-dienyl-N-(2-iodophenyl)carbamate
CID 132516346
tert-butyl N-(2-iodophenyl)-N-propylcarbamate
CID 165178423
tert-butyl N-(2-iodophenyl)-N-(4-methylphenyl)carbamate
CID 165178410
2-[(2-iodophenyl)carbamoyl-methylamino]benzoic acid
CID 19030577
2-[(2-iodophenyl)carbamoyl-methylamino]propanoic acid
CID 62637000
2-amino-N-(2-iodophenyl)-2-methylpropanamide
CID 61264402
2-[(2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61264191
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168542700
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
3-(2-iodophenyl)-1,1-bis(2-methylpropyl)urea
CID 47258185
tert-butyl N-(1,4-dioxaspiro[4.5]dec-7-ene-8-carbonyl)-N-(2-iodophenyl)carbamate
CID 15355707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate (CID 171397270) is tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate is CC(C)(C)OC(=O)N(C(=O)Nc1ccccc1I)c1ccccc1I.
What is the InChIKey of tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate?
The InChIKey is OZYHNCBHTYSBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18I2N2O3/c1-18(2,3)25-17(24)22(15-11-7-5-9-13(15)20)16(23)21-14-10-6-4-8-12(14)19/h4-11H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate?
tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate has a molecular weight of 564.16 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate is sourced from PubChem (CID 171397270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).