tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate

C15H22N4O5 — CID 144847524

IUPACtert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
SMILES[H]/N=C/c1cc([N+](=O)[O-])c(OCCN(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18(4)5-6-23-13-8-11(17)10(9-16)7-12(13)19(21)22/h7-9,16H,5-6,17H2,1-4H3/b16-9+
InChIKeyYRGUVUCBJVXDPI-CXUHLZMHSA-N
MW338.36 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate

tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate (PubChem CID 144847524) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
PubChem CID144847524
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Nametert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
SMILES[H]/N=C/c1cc([N+](=O)[O-])c(OCCN(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18(4)5-6-23-13-8-11(17)10(9-16)7-12(13)19(21)22/h7-9,16H,5-6,17H2,1-4H3/b16-9+
InChIKeyYRGUVUCBJVXDPI-CXUHLZMHSA-N
XLogP2.42
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate
CID 144847747
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
CID 58108843
tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
CID 156694765
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 170571335
2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
CID 22766335
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine
CID 158674234
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate (CID 144847524) is tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate is [H]/N=C/c1cc([N+](=O)[O-])c(OCCN(C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate?
The InChIKey is YRGUVUCBJVXDPI-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-15(2,3)24-14(20)18(4)5-6-23-13-8-11(17)10(9-16)7-12(13)19(21)22/h7-9,16H,5-6,17H2,1-4H3/b16-9+.
What are the key properties of tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate has a molecular weight of 338.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate is sourced from PubChem (CID 144847524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).