N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide

C25H34N4O4 — CID 54342618

IUPACN'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CC(O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H34N4O4/c30-24(22-10-3-1-4-11-22)18-27-25(20-29(31)32)26-13-8-16-33-23-12-7-9-21(17-23)19-28-14-5-2-6-15-28/h1,3-4,7,9-12,17,24,30H,2,5-6,8,13-16,18-20H2,(H,26,27)
InChIKeyUABFNQHYYUOWAH-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.44
Rot. Bonds12

About N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide

N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide (PubChem CID 54342618) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide.

Molecular Properties

Compound NameN'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
PubChem CID54342618
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC NameN'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CC(O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H34N4O4/c30-24(22-10-3-1-4-11-22)18-27-25(20-29(31)32)26-13-8-16-33-23-12-7-9-21(17-23)19-28-14-5-2-6-15-28/h1,3-4,7,9-12,17,24,30H,2,5-6,8,13-16,18-20H2,(H,26,27)
InChIKeyUABFNQHYYUOWAH-UHFFFAOYSA-N
XLogP3.44
TPSA100.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-2-hydroxyethyl]-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54380538
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
1-(4-aminophenyl)-2-[[(E)-2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 67897333
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
CID 70357009
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179503
1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 70356967

Frequently Asked Questions

What is the IUPAC name of N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The IUPAC name of N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide (CID 54342618) is N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide.
What is the SMILES notation for N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The canonical SMILES for N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide is O=[N+]([O-])C/C(=N\CC(O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
The InChIKey is UABFNQHYYUOWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c30-24(22-10-3-1-4-11-22)18-27-25(20-29(31)32)26-13-8-16-33-23-12-7-9-21(17-23)19-28-14-5-2-6-15-28/h1,3-4,7,9-12,17,24,30H,2,5-6,8,13-16,18-20H2,(H,26,27).
What are the key properties of N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide?
N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide has a molecular weight of 454.57 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide is sourced from PubChem (CID 54342618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).