N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C16H25N3O3S — CID 120829692

IUPACN-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCNC(C)CNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O3S/c1-11(2)7-8-23-15-6-5-13(9-14(15)19(21)22)16(20)18-10-12(3)17-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyFZQVWSIJUPHSLS-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 120829692) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID120829692
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCNC(C)CNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O3S/c1-11(2)7-8-23-15-6-5-13(9-14(15)19(21)22)16(20)18-10-12(3)17-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyFZQVWSIJUPHSLS-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.07
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-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide
CID 56503643

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 120829692) is N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CNC(C)CNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is FZQVWSIJUPHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11(2)7-8-23-15-6-5-13(9-14(15)19(21)22)16(20)18-10-12(3)17-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,18,20).
What are the key properties of N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 339.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 120829692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).