tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate

C18H19IN2O3 — CID 26245474

IUPACtert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C18H19IN2O3/c1-18(2,3)24-17(23)21-14-9-7-12(8-10-14)16(22)20-15-6-4-5-13(19)11-15/h4-11H,1-3H3,(H,20,22)(H,21,23)
InChIKeyMNAHUEARPVJANS-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate (PubChem CID 26245474) has the molecular formula C18H19IN2O3 and a molecular weight of 438.27 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
PubChem CID26245474
Molecular FormulaC18H19IN2O3
Molecular Weight438.27 g/mol
Exact Mass438.04
IUPAC Nametert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C18H19IN2O3/c1-18(2,3)24-17(23)21-14-9-7-12(8-10-14)16(22)20-15-6-4-5-13(19)11-15/h4-11H,1-3H3,(H,20,22)(H,21,23)
InChIKeyMNAHUEARPVJANS-UHFFFAOYSA-N
XLogP4.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
CID 58408747
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate
CID 90102050
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate (CID 26245474) is tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate?
The InChIKey is MNAHUEARPVJANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O3/c1-18(2,3)24-17(23)21-14-9-7-12(8-10-14)16(22)20-15-6-4-5-13(19)11-15/h4-11H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate has a molecular weight of 438.27 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 26245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).