tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate

C29H33IN2O3 — CID 67486559

IUPACtert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(C(=O)Nc2ccc(I)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33IN2O3/c1-28(2,3)21-11-7-19(8-12-21)25(26(33)32-24-17-13-22(30)14-18-24)31-23-15-9-20(10-16-23)27(34)35-29(4,5)6/h7-18,25,31H,1-6H3,(H,32,33)
InChIKeyKAJQPUJDPOLVIZ-UHFFFAOYSA-N
MW584.50 g/mol
LogP7.34
Rot. Bonds6

About tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate

tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate (PubChem CID 67486559) has the molecular formula C29H33IN2O3 and a molecular weight of 584.50 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate
PubChem CID67486559
Molecular FormulaC29H33IN2O3
Molecular Weight584.50 g/mol
Exact Mass584.15
IUPAC Nametert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(C(=O)Nc2ccc(I)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33IN2O3/c1-28(2,3)21-11-7-19(8-12-21)25(26(33)32-24-17-13-22(30)14-18-24)31-23-15-9-20(10-16-23)27(34)35-29(4,5)6/h7-18,25,31H,1-6H3,(H,32,33)
InChIKeyKAJQPUJDPOLVIZ-UHFFFAOYSA-N
XLogP7.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
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4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
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tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
CID 139427301
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
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(2R)-N-(4-tert-butylphenyl)-2-(4-fluorophenyl)-2-(methylamino)acetamide
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N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
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ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
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tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate (CID 67486559) is tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(C(=O)Nc2ccc(I)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is KAJQPUJDPOLVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33IN2O3/c1-28(2,3)21-11-7-19(8-12-21)25(26(33)32-24-17-13-22(30)14-18-24)31-23-15-9-20(10-16-23)27(34)35-29(4,5)6/h7-18,25,31H,1-6H3,(H,32,33).
What are the key properties of tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate?
tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 584.50 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 67486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).