tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate

C17H19IN2O2 — CID 53414515

IUPACtert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
SMILESCc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(I)c2)c1
InChIInChI=1S/C17H19IN2O2/c1-12-8-9-19-15(10-12)20(16(21)22-17(2,3)4)14-7-5-6-13(18)11-14/h5-11H,1-4H3
InChIKeyZZYKWROVJGOQLJ-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate

tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate (PubChem CID 53414515) has the molecular formula C17H19IN2O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
PubChem CID53414515
Molecular FormulaC17H19IN2O2
Molecular Weight410.26 g/mol
Exact Mass410.05
IUPAC Nametert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
SMILESCc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(I)c2)c1
InChIInChI=1S/C17H19IN2O2/c1-12-8-9-19-15(10-12)20(16(21)22-17(2,3)4)14-7-5-6-13(18)11-14/h5-11H,1-4H3
InChIKeyZZYKWROVJGOQLJ-UHFFFAOYSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate (CID 53414515) is tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate is Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(I)c2)c1.
What is the InChIKey of tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate?
The InChIKey is ZZYKWROVJGOQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O2/c1-12-8-9-19-15(10-12)20(16(21)22-17(2,3)4)14-7-5-6-13(18)11-14/h5-11H,1-4H3.
What are the key properties of tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate?
tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate has a molecular weight of 410.26 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 53414515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).