tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate

C18H22N4O6 — CID 151788539

IUPACtert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate
SMILESCOc1cc(CNNC(=O)OC(C)(C)C)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-17(23)21-20-10-12-5-7-14(15(9-12)26-4)27-16-8-6-13(11-19-16)22(24)25/h5-9,11,20H,10H2,1-4H3,(H,21,23)
InChIKeyRWCVZTMDEYWWDX-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate

tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate (PubChem CID 151788539) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate
PubChem CID151788539
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Nametert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate
SMILESCOc1cc(CNNC(=O)OC(C)(C)C)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-17(23)21-20-10-12-5-7-14(15(9-12)26-4)27-16-8-6-13(11-19-16)22(24)25/h5-9,11,20H,10H2,1-4H3,(H,21,23)
InChIKeyRWCVZTMDEYWWDX-UHFFFAOYSA-N
XLogP3.32
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
2-[[3-cyano-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]acetic acid
CID 69339743
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575
1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052579
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate (CID 151788539) is tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate is COc1cc(CNNC(=O)OC(C)(C)C)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate?
The InChIKey is RWCVZTMDEYWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-18(2,3)28-17(23)21-20-10-12-5-7-14(15(9-12)26-4)27-16-8-6-13(11-19-16)22(24)25/h5-9,11,20H,10H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate?
tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate has a molecular weight of 390.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate is sourced from PubChem (CID 151788539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).