3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide

C14H21N3O3S — CID 63963591

IUPAC3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCCNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-4-15-12-7-11(5-6-13(12)17(19)20)14(18)16-8-10(2)9-21-3/h5-7,10,15H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyLPLIGJLQPZWKIJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.76
Rot. Bonds8

About 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide

3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide (PubChem CID 63963591) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
PubChem CID63963591
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCCNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-4-15-12-7-11(5-6-13(12)17(19)20)14(18)16-8-10(2)9-21-3/h5-7,10,15H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyLPLIGJLQPZWKIJ-UHFFFAOYSA-N
XLogP2.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.76
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

3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
2-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961456
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The IUPAC name of 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide (CID 63963591) is 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The canonical SMILES for 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide is CCNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The InChIKey is LPLIGJLQPZWKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-4-15-12-7-11(5-6-13(12)17(19)20)14(18)16-8-10(2)9-21-3/h5-7,10,15H,4,8-9H2,1-3H3,(H,16,18).
What are the key properties of 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 63963591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).