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

C18H23IN4O4 — CID 111542321

IUPACN-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCc2ccco2)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H22N4O4.HI/c23-16-7-9-21(10-8-16)18(20-13-17-2-1-11-26-17)19-12-14-3-5-15(6-4-14)22(24)25;/h1-6,11,16,23H,7-10,12-13H2,(H,19,20);1H
InChIKeyQQIJIJDXWVPXNU-UHFFFAOYSA-N
MW486.31 g/mol
LogP2.91
Rot. Bonds5

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

N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111542321) has the molecular formula C18H23IN4O4 and a molecular weight of 486.31 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111542321
Molecular FormulaC18H23IN4O4
Molecular Weight486.31 g/mol
Exact Mass486.08
IUPAC NameN-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(C/N=C(\NCc2ccco2)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H22N4O4.HI/c23-16-7-9-21(10-8-16)18(20-13-17-2-1-11-26-17)19-12-14-3-5-15(6-4-14)22(24)25;/h1-6,11,16,23H,7-10,12-13H2,(H,19,20);1H
InChIKeyQQIJIJDXWVPXNU-UHFFFAOYSA-N
XLogP2.91
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 52.91
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': 'iodine', '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-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111542008
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 110021025
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110021033
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110020749
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254018
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111542321) is N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(\NCc2ccco2)N2CCC(O)CC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QQIJIJDXWVPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.HI/c23-16-7-9-21(10-8-16)18(20-13-17-2-1-11-26-17)19-12-14-3-5-15(6-4-14)22(24)25;/h1-6,11,16,23H,7-10,12-13H2,(H,19,20);1H.
What are the key properties of N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 486.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).