tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate

C20H23N3O5 — CID 57198393

IUPACtert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(24)22-18(21)15-6-4-14(5-7-15)12-13-27-17-10-8-16(9-11-17)23(25)26/h4-11H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyXDZBWQQTEWBEAZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate

tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate (PubChem CID 57198393) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate
PubChem CID57198393
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(24)22-18(21)15-6-4-14(5-7-15)12-13-27-17-10-8-16(9-11-17)23(25)26/h4-11H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyXDZBWQQTEWBEAZ-UHFFFAOYSA-N
XLogP3.86
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
CID 123856710
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162116260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate (CID 57198393) is tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)c1ccc(CCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate?
The InChIKey is XDZBWQQTEWBEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)28-19(24)22-18(21)15-6-4-14(5-7-15)12-13-27-17-10-8-16(9-11-17)23(25)26/h4-11H,12-13H2,1-3H3,(H2,21,22,24).
What are the key properties of tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate?
tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate has a molecular weight of 385.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 57198393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).