4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide

C13H17N3O4 — CID 166243705

IUPAC4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2(C(C)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8(17)13(5-6-13)15-10-4-3-9(12(18)14-2)7-11(10)16(19)20/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,14,18)
InChIKeyNGSCDVQMPUOQAA-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.28
Rot. Bonds5

About 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide

4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 166243705) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
PubChem CID166243705
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2(C(C)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8(17)13(5-6-13)15-10-4-3-9(12(18)14-2)7-11(10)16(19)20/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,14,18)
InChIKeyNGSCDVQMPUOQAA-UHFFFAOYSA-N
XLogP1.28
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
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

4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide (CID 166243705) is 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC2(C(C)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is NGSCDVQMPUOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(17)13(5-6-13)15-10-4-3-9(12(18)14-2)7-11(10)16(19)20/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,14,18).
What are the key properties of 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide?
4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 166243705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).