3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide

C13H17N3O4 — CID 82988322

IUPAC3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
SMILESCNCC1CC(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-15-7-8-4-10(5-8)20-12-6-9(13(14)17)2-3-11(12)16(18)19/h2-3,6,8,10,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyDLEQEXQESKHMDO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.07
Rot. Bonds6

About 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide

3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide (PubChem CID 82988322) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
PubChem CID82988322
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
SMILESCNCC1CC(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-15-7-8-4-10(5-8)20-12-6-9(13(14)17)2-3-11(12)16(18)19/h2-3,6,8,10,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyDLEQEXQESKHMDO-UHFFFAOYSA-N
XLogP1.07
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
CID 82989033
1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 66100307
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
CID 83271843
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
3-[4-(methylamino)phenoxy]-4-nitrobenzamide
CID 82992355
3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
CID 82988752
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide?
The IUPAC name of 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide (CID 82988322) is 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide.
What is the SMILES notation for 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide?
The canonical SMILES for 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide is CNCC1CC(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide?
The InChIKey is DLEQEXQESKHMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-7-8-4-10(5-8)20-12-6-9(13(14)17)2-3-11(12)16(18)19/h2-3,6,8,10,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide?
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide is sourced from PubChem (CID 82988322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).