[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid

C13H15IN2O4 — CID 134519244

IUPAC[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
SMILESNC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H15IN2O4/c14-10-3-5-11(6-4-10)20-9-8-16(13(18)19)7-1-2-12(15)17/h1-6H,7-9H2,(H2,15,17)(H,18,19)/b2-1+
InChIKeyOVQLKBYOIZBPEE-OWOJBTEDSA-N
MW390.18 g/mol
LogP1.69
Rot. Bonds7

About [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid

[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid (PubChem CID 134519244) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid.

Molecular Properties

Compound Name[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
PubChem CID134519244
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Name[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
SMILESNC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H15IN2O4/c14-10-3-5-11(6-4-10)20-9-8-16(13(18)19)7-1-2-12(15)17/h1-6H,7-9H2,(H2,15,17)(H,18,19)/b2-1+
InChIKeyOVQLKBYOIZBPEE-OWOJBTEDSA-N
XLogP1.69
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
CID 134519328
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
CID 134519276
[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
CID 134519421
tert-butyl N-[(E)-4-[2-hydroxyethyl(methyl)amino]-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-N-(2-hydroxyethyl)-7-(4-iodophenoxy)-N-methylhept-2-enamide
CID 158357919
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
CID 134543965
5-(4-iodophenoxy)pentanoic acid
CID 22915460
ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
CID 157444600
4-[2-(4-iodophenoxy)ethoxy]benzohydrazide
CID 63576077
2-(4-aminophenoxy)ethyl-methylcarbamic acid
CID 67422693
1-(2-methoxyethyl)-1-(2-phenoxyethyl)urea
CID 173040032
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid?
The IUPAC name of [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid (CID 134519244) is [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid.
What is the SMILES notation for [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid?
The canonical SMILES for [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid is NC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O.
What is the InChIKey of [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid?
The InChIKey is OVQLKBYOIZBPEE-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H15IN2O4/c14-10-3-5-11(6-4-10)20-9-8-16(13(18)19)7-1-2-12(15)17/h1-6H,7-9H2,(H2,15,17)(H,18,19)/b2-1+.
What are the key properties of [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid?
[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid has a molecular weight of 390.18 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid is sourced from PubChem (CID 134519244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).