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

C19H28N4O4 — CID 110021033

IUPAC4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCCO2)N2CCC(O)CC2)cc1
InChIInChI=1S/C19H28N4O4/c24-17-8-10-22(11-9-17)19(21-14-18-3-1-2-12-27-18)20-13-15-4-6-16(7-5-15)23(25)26/h4-7,17-18,24H,1-3,8-14H2,(H,20,21)
InChIKeyZIPZQGFNPZIFDV-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.07
Rot. Bonds5

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

4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide (PubChem CID 110021033) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
PubChem CID110021033
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCCO2)N2CCC(O)CC2)cc1
InChIInChI=1S/C19H28N4O4/c24-17-8-10-22(11-9-17)19(21-14-18-3-1-2-12-27-18)20-13-15-4-6-16(7-5-15)23(25)26/h4-7,17-18,24H,1-3,8-14H2,(H,20,21)
InChIKeyZIPZQGFNPZIFDV-UHFFFAOYSA-N
XLogP2.07
TPSA100.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111538873
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 110021025
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449733
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The IUPAC name of 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide (CID 110021033) is 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide.
What is the SMILES notation for 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The canonical SMILES for 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide is O=[N+]([O-])c1ccc(C/N=C(\NCC2CCCCO2)N2CCC(O)CC2)cc1.
What is the InChIKey of 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The InChIKey is ZIPZQGFNPZIFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c24-17-8-10-22(11-9-17)19(21-14-18-3-1-2-12-27-18)20-13-15-4-6-16(7-5-15)23(25)26/h4-7,17-18,24H,1-3,8-14H2,(H,20,21).
What are the key properties of 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide has a molecular weight of 376.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 110021033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).