4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide

C17H26N4O3 — CID 110021025

IUPAC4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1
InChIInChI=1S/C17H26N4O3/c1-13(2)11-18-17(20-9-7-16(22)8-10-20)19-12-14-3-5-15(6-4-14)21(23)24/h3-6,13,16,22H,7-12H2,1-2H3,(H,18,19)
InChIKeyZIKFQMCWZFKPIW-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds5

About 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide

4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide (PubChem CID 110021025) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
PubChem CID110021025
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1
InChIInChI=1S/C17H26N4O3/c1-13(2)11-18-17(20-9-7-16(22)8-10-20)19-12-14-3-5-15(6-4-14)21(23)24/h3-6,13,16,22H,7-12H2,1-2H3,(H,18,19)
InChIKeyZIKFQMCWZFKPIW-UHFFFAOYSA-N
XLogP2.15
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020866
4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110021033
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111770044
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N-(2-methoxyethyl)-3,5-dimethyl-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111538810
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide (CID 110021025) is 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide is CC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(O)CC1.
What is the InChIKey of 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is ZIKFQMCWZFKPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13(2)11-18-17(20-9-7-16(22)8-10-20)19-12-14-3-5-15(6-4-14)21(23)24/h3-6,13,16,22H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide?
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 334.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 110021025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).