N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide

C13H19N3O3S — CID 82988737

IUPACN-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)CSC)c1
InChIInChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-11-6-10(13(17)14-2)4-5-12(11)16(18)19/h4-6,9,15H,7-8H2,1-3H3,(H,14,17)
InChIKeyYCZDUODTIBATQC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.37
Rot. Bonds7

About N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide

N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide (PubChem CID 82988737) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
PubChem CID82988737
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)CSC)c1
InChIInChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-11-6-10(13(17)14-2)4-5-12(11)16(18)19/h4-6,9,15H,7-8H2,1-3H3,(H,14,17)
InChIKeyYCZDUODTIBATQC-UHFFFAOYSA-N
XLogP2.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.37
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

N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63963591
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The IUPAC name of N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide (CID 82988737) is N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC(C)CSC)c1.
What is the InChIKey of N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The InChIKey is YCZDUODTIBATQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-11-6-10(13(17)14-2)4-5-12(11)16(18)19/h4-6,9,15H,7-8H2,1-3H3,(H,14,17).
What are the key properties of N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide has a molecular weight of 297.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 82988737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).