tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate

C18H21N3O3 — CID 174916984

IUPACtert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate
SMILESCN(Cc1cc(N=O)ccc1-c1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21(4)12-14-11-15(20-23)5-6-16(14)13-7-9-19-10-8-13/h5-11H,12H2,1-4H3
InChIKeyASBRHVBIBZIZEL-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate

tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate (PubChem CID 174916984) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate
PubChem CID174916984
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nametert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate
SMILESCN(Cc1cc(N=O)ccc1-c1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21(4)12-14-11-15(20-23)5-6-16(14)13-7-9-19-10-8-13/h5-11H,12H2,1-4H3
InChIKeyASBRHVBIBZIZEL-UHFFFAOYSA-N
XLogP4.51
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
CID 123235376
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate (CID 174916984) is tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate is CN(Cc1cc(N=O)ccc1-c1ccncc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate?
The InChIKey is ASBRHVBIBZIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21(4)12-14-11-15(20-23)5-6-16(14)13-7-9-19-10-8-13/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate?
tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate has a molecular weight of 327.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate is sourced from PubChem (CID 174916984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).