methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium

C17H20N3O3+ — CID 9003026

IUPACmethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-18-17(21)15-7-3-13(4-8-15)11-19(2)12-14-5-9-16(10-6-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)/p+1
InChIKeyTTZFMXXHASNSIG-UHFFFAOYSA-O
MW314.37 g/mol
LogP1.17
Rot. Bonds6

About methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium (PubChem CID 9003026) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
PubChem CID9003026
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-18-17(21)15-7-3-13(4-8-15)11-19(2)12-14-5-9-16(10-6-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)/p+1
InChIKeyTTZFMXXHASNSIG-UHFFFAOYSA-O
XLogP1.17
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991
methyl-(3-methylbut-2-enyl)-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124553
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 8965223
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium (CID 9003026) is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium is CNC(=O)c1ccc(C[NH+](C)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium?
The InChIKey is TTZFMXXHASNSIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-18-17(21)15-7-3-13(4-8-15)11-19(2)12-14-5-9-16(10-6-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)/p+1.
What are the key properties of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium?
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium has a molecular weight of 314.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 9003026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).