4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

C13H18N4O3 — CID 76935425

IUPAC4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCC(C1CC1)N(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-8(9-3-4-9)16(2)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-9,18H,3-4H2,1-2H3,(H2,14,15)
InChIKeyIYIYJXDAFUHWRD-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.92
Rot. Bonds5

About 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 76935425) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID76935425
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCC(C1CC1)N(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-8(9-3-4-9)16(2)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-9,18H,3-4H2,1-2H3,(H2,14,15)
InChIKeyIYIYJXDAFUHWRD-UHFFFAOYSA-N
XLogP1.92
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
3-amino-4-[1-cyclopropylethyl(methyl)amino]benzamide
CID 43568852
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 106669692
4-cycloheptyloxy-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934909
N-(1-cyclopropylethyl)-4-hydrazinyl-N-methyl-3-nitrobenzamide
CID 62242335
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 76935425) is 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is CC(C1CC1)N(C)c1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is IYIYJXDAFUHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(9-3-4-9)16(2)11-6-5-10(13(14)15-18)7-12(11)17(19)20/h5-9,18H,3-4H2,1-2H3,(H2,14,15).
What are the key properties of 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 278.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).