N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide

C18H28N4O3 — CID 111538810

IUPACN-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CC(C)CC(C)C1
InChIInChI=1S/C18H28N4O3/c1-14-10-15(2)13-21(12-14)18(19-8-9-25-3)20-11-16-4-6-17(7-5-16)22(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,19,20)
InChIKeyIVQXLPBBZLSWJL-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.66
Rot. Bonds6

About N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide

N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide (PubChem CID 111538810) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
PubChem CID111538810
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CC(C)CC(C)C1
InChIInChI=1S/C18H28N4O3/c1-14-10-15(2)13-21(12-14)18(19-8-9-25-3)20-11-16-4-6-17(7-5-16)22(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,19,20)
InChIKeyIVQXLPBBZLSWJL-UHFFFAOYSA-N
XLogP2.66
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111541420
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495363
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745756
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111542194
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111491618
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide (CID 111538810) is N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CC(C)CC(C)C1.
What is the InChIKey of N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is IVQXLPBBZLSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14-10-15(2)13-21(12-14)18(19-8-9-25-3)20-11-16-4-6-17(7-5-16)22(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,19,20).
What are the key properties of N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 348.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111538810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).