N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C20H30N4O4 — CID 109449733

IUPACN'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H30N4O4/c1-21-20(22-14-16-5-7-17(8-6-16)24(25)26)23-11-9-18(10-12-23)28-15-19-4-2-3-13-27-19/h5-8,18-19H,2-4,9-15H2,1H3,(H,21,22)
InChIKeyLQKZRNHEUAHGMJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.72
Rot. Bonds6

About N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109449733) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109449733
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H30N4O4/c1-21-20(22-14-16-5-7-17(8-6-16)24(25)26)23-11-9-18(10-12-23)28-15-19-4-2-3-13-27-19/h5-8,18-19H,2-4,9-15H2,1H3,(H,21,22)
InChIKeyLQKZRNHEUAHGMJ-UHFFFAOYSA-N
XLogP2.72
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[4-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109446873
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448379
N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447735
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N-[(6-cyclohexyloxy-3-pyridinyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447877
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448829
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449174
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109449733) is N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is LQKZRNHEUAHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-21-20(22-14-16-5-7-17(8-6-16)24(25)26)23-11-9-18(10-12-23)28-15-19-4-2-3-13-27-19/h5-8,18-19H,2-4,9-15H2,1H3,(H,21,22).
What are the key properties of N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 390.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109449733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).