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

C14H21N3O3S — CID 82990669

IUPACN,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
SMILESCSCC(C)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(9-21-4)8-15-12-7-11(14(18)16(2)3)5-6-13(12)17(19)20/h5-7,10,15H,8-9H2,1-4H3
InChIKeyLGZQVJVQCIGXRU-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.71
Rot. Bonds7

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

N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide (PubChem CID 82990669) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
PubChem CID82990669
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
SMILESCSCC(C)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(9-21-4)8-15-12-7-11(14(18)16(2)3)5-6-13(12)17(19)20/h5-7,10,15H,8-9H2,1-4H3
InChIKeyLGZQVJVQCIGXRU-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63963591
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The IUPAC name of N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide (CID 82990669) is N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide.
What is the SMILES notation for N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The canonical SMILES for N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide is CSCC(C)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
The InChIKey is LGZQVJVQCIGXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(9-21-4)8-15-12-7-11(14(18)16(2)3)5-6-13(12)17(19)20/h5-7,10,15H,8-9H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide?
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 82990669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).