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

C36H51I2N3O8 — CID 158357919

IUPACtert-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
SMILESCN(CCO)C(=O)/C=C/CCCCOc1ccc(I)cc1.CN(CCO)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29IN2O5.C16H22INO3/c1-20(2,3)28-19(26)23(11-5-6-18(25)22(4)12-14-24)13-15-27-17-9-7-16(21)8-10-17;1-18(11-12-19)16(20)6-4-2-3-5-13-21-15-9-7-14(17)8-10-15/h5-10,24H,11-15H2,1-4H3;4,6-10,19H,2-3,5,11-13H2,1H3/b6-5+;6-4+
InChIKeyGTCLFLXXXOJEGX-GLIKLXNOSA-N
MW907.62 g/mol
LogP5.76
Rot. Bonds18

About 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

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 (PubChem CID 158357919) has the molecular formula C36H51I2N3O8 and a molecular weight of 907.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158357919
Molecular FormulaC36H51I2N3O8
Molecular Weight907.62 g/mol
Exact Mass907.18
IUPAC Nametert-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
SMILESCN(CCO)C(=O)/C=C/CCCCOc1ccc(I)cc1.CN(CCO)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29IN2O5.C16H22INO3/c1-20(2,3)28-19(26)23(11-5-6-18(25)22(4)12-14-24)13-15-27-17-9-7-16(21)8-10-17;1-18(11-12-19)16(20)6-4-2-3-5-13-21-15-9-7-14(17)8-10-15/h5-10,24H,11-15H2,1-4H3;4,6-10,19H,2-3,5,11-13H2,1H3/b6-5+;6-4+
InChIKeyGTCLFLXXXOJEGX-GLIKLXNOSA-N
XLogP5.76
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519244
(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134528510
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
CID 145199792
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
CID 134519328
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 53474073
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
tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 145199584
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCO)C(=O)/C=C/CCCCOc1ccc(I)cc1.CN(CCO)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GTCLFLXXXOJEGX-GLIKLXNOSA-N. The full InChI is InChI=1S/C20H29IN2O5.C16H22INO3/c1-20(2,3)28-19(26)23(11-5-6-18(25)22(4)12-14-24)13-15-27-17-9-7-16(21)8-10-17;1-18(11-12-19)16(20)6-4-2-3-5-13-21-15-9-7-14(17)8-10-15/h5-10,24H,11-15H2,1-4H3;4,6-10,19H,2-3,5,11-13H2,1H3/b6-5+;6-4+.
What are the key properties of 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?
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 has a molecular weight of 907.62 g/mol, XLogP of 5.76, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158357919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).