[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate

C27H33IN4O4 — CID 175189517

IUPAC[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccccc1NC(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(I)c2)C1(C)C
InChIInChI=1S/C27H33IN4O4/c1-25(2,3)32-24(34)36-20-11-9-8-10-19(20)30-23(33)31-21-26(4,5)22(27(21,6)7)35-17-13-12-16(15-29)18(28)14-17/h8-14,21-22H,1-7H3,(H,32,34)(H2,30,31,33)
InChIKeyKSOCAEAYARSLBT-UHFFFAOYSA-N
MW604.49 g/mol
LogP6.05
Rot. Bonds5

About [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate

[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate (PubChem CID 175189517) has the molecular formula C27H33IN4O4 and a molecular weight of 604.49 g/mol. Its IUPAC name is [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate
PubChem CID175189517
Molecular FormulaC27H33IN4O4
Molecular Weight604.49 g/mol
Exact Mass604.15
IUPAC Name[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccccc1NC(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(I)c2)C1(C)C
InChIInChI=1S/C27H33IN4O4/c1-25(2,3)32-24(34)36-20-11-9-8-10-19(20)30-23(33)31-21-26(4,5)22(27(21,6)7)35-17-13-12-16(15-29)18(28)14-17/h8-14,21-22H,1-7H3,(H,32,34)(H2,30,31,33)
InChIKeyKSOCAEAYARSLBT-UHFFFAOYSA-N
XLogP6.05
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate (CID 175189517) is [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccccc1NC(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(I)c2)C1(C)C.
What is the InChIKey of [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate?
The InChIKey is KSOCAEAYARSLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33IN4O4/c1-25(2,3)32-24(34)36-20-11-9-8-10-19(20)30-23(33)31-21-26(4,5)22(27(21,6)7)35-17-13-12-16(15-29)18(28)14-17/h8-14,21-22H,1-7H3,(H,32,34)(H2,30,31,33).
What are the key properties of [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate?
[2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate has a molecular weight of 604.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoylamino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175189517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).