tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane

C34H52Br2N4O6 — CID 159836452

IUPACtert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane
SMILESC1CCOC1.CCN(C(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)cc1.CCN(CCNC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3.C15H23BrN2O2.C4H8O/c1-5-18(12-8-6-11(16)7-9-12)13(19)10-17-14(20)21-15(2,3)4;1-5-18(13-8-6-12(16)7-9-13)11-10-17-14(19)20-15(2,3)4;1-2-4-5-3-1/h6-9H,5,10H2,1-4H3,(H,17,20);6-9H,5,10-11H2,1-4H3,(H,17,19);1-4H2
InChIKeyNODFOVZZGMOYJD-UHFFFAOYSA-N
MW772.62 g/mol
LogP7.92
Rot. Bonds9

About tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane

tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane (PubChem CID 159836452) has the molecular formula C34H52Br2N4O6 and a molecular weight of 772.62 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane
PubChem CID159836452
Molecular FormulaC34H52Br2N4O6
Molecular Weight772.62 g/mol
Exact Mass770.23
IUPAC Nametert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane
SMILESC1CCOC1.CCN(C(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)cc1.CCN(CCNC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3.C15H23BrN2O2.C4H8O/c1-5-18(12-8-6-11(16)7-9-12)13(19)10-17-14(20)21-15(2,3)4;1-5-18(13-8-6-12(16)7-9-13)11-10-17-14(19)20-15(2,3)4;1-2-4-5-3-1/h6-9H,5,10H2,1-4H3,(H,17,20);6-9H,5,10-11H2,1-4H3,(H,17,19);1-4H2
InChIKeyNODFOVZZGMOYJD-UHFFFAOYSA-N
XLogP7.92
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.62
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate
CID 148894356
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
[5-(4-bromo-N-ethylanilino)-2-methyl-5-oxopentan-2-yl] carbamate
CID 174614423
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
tert-butyl N-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576936
3-(4-bromoanilino)-N-ethyl-N-phenylpropanamide
CID 109036445
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
3-amino-N-(4-bromophenyl)-N-ethylpropanamide
CID 28795394
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
CID 146014726
methyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-phenylcarbamate
CID 155963850
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane?
The IUPAC name of tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane (CID 159836452) is tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane?
The canonical SMILES for tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane is C1CCOC1.CCN(C(=O)CNC(=O)OC(C)(C)C)c1ccc(Br)cc1.CCN(CCNC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane?
The InChIKey is NODFOVZZGMOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3.C15H23BrN2O2.C4H8O/c1-5-18(12-8-6-11(16)7-9-12)13(19)10-17-14(20)21-15(2,3)4;1-5-18(13-8-6-12(16)7-9-13)11-10-17-14(19)20-15(2,3)4;1-2-4-5-3-1/h6-9H,5,10H2,1-4H3,(H,17,20);6-9H,5,10-11H2,1-4H3,(H,17,19);1-4H2.
What are the key properties of tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane?
tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane has a molecular weight of 772.62 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-N-ethylanilino)ethyl]carbamate;tert-butyl N-[2-(4-bromo-N-ethylanilino)-2-oxoethyl]carbamate;oxolane is sourced from PubChem (CID 159836452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).