4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide

C17H25N3O5 — CID 133430675

IUPAC4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide
SMILESCC(C)(C)Oc1cc(NCC2(C(N)=O)CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O5/c1-16(2,3)25-14-10-12(4-5-13(14)20(22)23)19-11-17(15(18)21)6-8-24-9-7-17/h4-5,10,19H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyVGRNBSGVOYMTOC-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.47
Rot. Bonds6

About 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide

4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide (PubChem CID 133430675) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide
PubChem CID133430675
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide
SMILESCC(C)(C)Oc1cc(NCC2(C(N)=O)CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O5/c1-16(2,3)25-14-10-12(4-5-13(14)20(22)23)19-11-17(15(18)21)6-8-24-9-7-17/h4-5,10,19H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyVGRNBSGVOYMTOC-UHFFFAOYSA-N
XLogP2.47
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide
CID 133430613
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide (CID 133430675) is 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide is CC(C)(C)Oc1cc(NCC2(C(N)=O)CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide?
The InChIKey is VGRNBSGVOYMTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-16(2,3)25-14-10-12(4-5-13(14)20(22)23)19-11-17(15(18)21)6-8-24-9-7-17/h4-5,10,19H,6-9,11H2,1-3H3,(H2,18,21).
What are the key properties of 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide?
4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 133430675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).