N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide

C16H24N4O2 — CID 111738874

IUPACN-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(C)(C)C1
InChIInChI=1S/C16H24N4O2/c1-4-17-15(19-10-9-16(2,3)12-19)18-11-13-7-5-6-8-14(13)20(21)22/h5-8H,4,9-12H2,1-3H3,(H,17,18)
InChIKeyJKANPLVPXGLZHH-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.79
Rot. Bonds4

About N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111738874) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111738874
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC NameN-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(C)(C)C1
InChIInChI=1S/C16H24N4O2/c1-4-17-15(19-10-9-16(2,3)12-19)18-11-13-7-5-6-8-14(13)20(21)22/h5-8H,4,9-12H2,1-3H3,(H,17,18)
InChIKeyJKANPLVPXGLZHH-UHFFFAOYSA-N
XLogP2.79
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052
N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726810
N-ethyl-3,3-dimethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739927
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109480055
2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111738976
N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733583
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738508
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide (CID 111738874) is N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is JKANPLVPXGLZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-4-17-15(19-10-9-16(2,3)12-19)18-11-13-7-5-6-8-14(13)20(21)22/h5-8H,4,9-12H2,1-3H3,(H,17,18).
What are the key properties of N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 304.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).