tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate

C18H26BrN3O5 — CID 2692487

IUPACtert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H26BrN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24)
InChIKeyNBVVCMOJTUCQHZ-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.17
Rot. Bonds7

About tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate

tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate (PubChem CID 2692487) has the molecular formula C18H26BrN3O5 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
PubChem CID2692487
Molecular FormulaC18H26BrN3O5
Molecular Weight444.33 g/mol
Exact Mass443.11
IUPAC Nametert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H26BrN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24)
InChIKeyNBVVCMOJTUCQHZ-UHFFFAOYSA-N
XLogP3.17
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 9074660
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 6909159
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 6893167
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556257
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 6038027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate (CID 2692487) is tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate is CCOc1cc(C=NNC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The InChIKey is NBVVCMOJTUCQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate has a molecular weight of 444.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 2692487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).