tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane

C23H38N2O4 — CID 145199584

IUPACtert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
SMILESC/C(=C\C(=O)N(C)C)CN(CCOc1ccc(C)cc1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H32N2O4.C2H6/c1-16-8-10-18(11-9-16)26-13-12-23(20(25)27-21(3,4)5)15-17(2)14-19(24)22(6)7;1-2/h8-11,14H,12-13,15H2,1-7H3;1-2H3/b17-14+;
InChIKeyWKIROCSTFYUXTM-KLSJZZFUSA-N
MW406.57 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane

tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane (PubChem CID 145199584) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
PubChem CID145199584
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Nametert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
SMILESC/C(=C\C(=O)N(C)C)CN(CCOc1ccc(C)cc1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H32N2O4.C2H6/c1-16-8-10-18(11-9-16)26-13-12-23(20(25)27-21(3,4)5)15-17(2)14-19(24)22(6)7;1-2/h8-11,14H,12-13,15H2,1-7H3;1-2H3/b17-14+;
InChIKeyWKIROCSTFYUXTM-KLSJZZFUSA-N
XLogP4.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane with MolForge

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Related Compounds

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-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
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-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
(Z)-but-2-ene;tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-ethylcarbamate;ethane;propane;propan-2-ol
CID 142830492
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
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
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
N-methyl-2-(4-methylphenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 47811404
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane (CID 145199584) is tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane is C/C(=C\C(=O)N(C)C)CN(CCOc1ccc(C)cc1)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The InChIKey is WKIROCSTFYUXTM-KLSJZZFUSA-N. The full InChI is InChI=1S/C21H32N2O4.C2H6/c1-16-8-10-18(11-9-16)26-13-12-23(20(25)27-21(3,4)5)15-17(2)14-19(24)22(6)7;1-2/h8-11,14H,12-13,15H2,1-7H3;1-2H3/b17-14+;.
What are the key properties of tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane has a molecular weight of 406.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane is sourced from PubChem (CID 145199584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).