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

C19H21IN2O3 — CID 46525552

IUPACtert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IN2O3/c1-19(2,3)25-18(24)21-12-13-4-6-14(7-5-13)17(23)22-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBIYMPWRUBXGMNB-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.57
Rot. Bonds4

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

tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 46525552) has the molecular formula C19H21IN2O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID46525552
Molecular FormulaC19H21IN2O3
Molecular Weight452.29 g/mol
Exact Mass452.06
IUPAC Nametert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IN2O3/c1-19(2,3)25-18(24)21-12-13-4-6-14(7-5-13)17(23)22-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBIYMPWRUBXGMNB-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.57
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

methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686
tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[[4-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 26704671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate (CID 46525552) is tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BIYMPWRUBXGMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O3/c1-19(2,3)25-18(24)21-12-13-4-6-14(7-5-13)17(23)22-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 452.29 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 46525552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).