4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride

C13H20ClN3O4S — CID 120830990

IUPAC4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
SMILESCNC(C)CNC(=O)c1cc(SC)c(OC)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-8(14-2)7-15-13(17)9-5-12(21-4)11(20-3)6-10(9)16(18)19;/h5-6,8,14H,7H2,1-4H3,(H,15,17);1H
InChIKeyKEMYFSYFVSUJFO-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.08
Rot. Bonds7

About 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride

4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride (PubChem CID 120830990) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
PubChem CID120830990
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
SMILESCNC(C)CNC(=O)c1cc(SC)c(OC)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-8(14-2)7-15-13(17)9-5-12(21-4)11(20-3)6-10(9)16(18)19;/h5-6,8,14H,7H2,1-4H3,(H,15,17);1H
InChIKeyKEMYFSYFVSUJFO-UHFFFAOYSA-N
XLogP2.08
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4,5-dimethoxy-2-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120827462
N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
CID 56824813
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride?
The IUPAC name of 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride (CID 120830990) is 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride is CNC(C)CNC(=O)c1cc(SC)c(OC)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride?
The InChIKey is KEMYFSYFVSUJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-8(14-2)7-15-13(17)9-5-12(21-4)11(20-3)6-10(9)16(18)19;/h5-6,8,14H,7H2,1-4H3,(H,15,17);1H.
What are the key properties of 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride?
4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120830990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).