tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C20H31N3O6 — CID 87290838

IUPACtert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOCCON=Cc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31N3O6/c1-19(2,3)28-17(24)22-23(18(25)29-20(4,5)6)16-10-8-15(9-11-16)14-21-27-13-12-26-7/h8-11,14H,12-13H2,1-7H3,(H,22,24)
InChIKeyWXZUKRHODRAJGE-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 87290838) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID87290838
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Nametert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOCCON=Cc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31N3O6/c1-19(2,3)28-17(24)22-23(18(25)29-20(4,5)6)16-10-8-15(9-11-16)14-21-27-13-12-26-7/h8-11,14H,12-13H2,1-7H3,(H,22,24)
InChIKeyWXZUKRHODRAJGE-UHFFFAOYSA-N
XLogP3.86
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
1-(4-hydrazinylphenyl)-N-(2-methoxyethoxy)methanimine;hydrochloride
CID 87291158
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15457951
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87688867
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 22113397
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-[2-[(4-hydroxyphenyl)methylideneamino]ethyl]carbamate
CID 2795733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 87290838) is tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is COCCON=Cc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is WXZUKRHODRAJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-19(2,3)28-17(24)22-23(18(25)29-20(4,5)6)16-10-8-15(9-11-16)14-21-27-13-12-26-7/h8-11,14H,12-13H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 409.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 87290838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).