5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide

C14H21N3O3S — CID 115987287

IUPAC5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N(C)C(C)CSC)c1
InChIInChI=1S/C14H21N3O3S/c1-5-15-11-6-7-13(17(19)20)12(8-11)14(18)16(3)10(2)9-21-4/h6-8,10,15H,5,9H2,1-4H3
InChIKeyLLHSWFAVRRBBOZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.85
Rot. Bonds7

About 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide

5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide (PubChem CID 115987287) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
PubChem CID115987287
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N(C)C(C)CSC)c1
InChIInChI=1S/C14H21N3O3S/c1-5-15-11-6-7-13(17(19)20)12(8-11)14(18)16(3)10(2)9-21-4/h6-8,10,15H,5,9H2,1-4H3
InChIKeyLLHSWFAVRRBBOZ-UHFFFAOYSA-N
XLogP2.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
N-butan-2-yl-5-hydrazinyl-N-methyl-2-nitrobenzamide
CID 55051038
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
5-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzamide
CID 62241474
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
5-(ethylamino)-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 63863167
N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
CID 62170077
5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 107076447

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide (CID 115987287) is 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide is CCNc1ccc([N+](=O)[O-])c(C(=O)N(C)C(C)CSC)c1.
What is the InChIKey of 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide?
The InChIKey is LLHSWFAVRRBBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-15-11-6-7-13(17(19)20)12(8-11)14(18)16(3)10(2)9-21-4/h6-8,10,15H,5,9H2,1-4H3.
What are the key properties of 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide?
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115987287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).