3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol

C25H34N4O5 — CID 70357009

IUPAC3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
SMILESO=[N+]([O-])C=C(NCCCOc1cccc(CN2CCCCC2)c1)NCC(O)c1cccc(O)c1
InChIInChI=1S/C25H34N4O5/c30-22-9-5-8-21(16-22)24(31)17-27-25(19-29(32)33)26-11-6-14-34-23-10-4-7-20(15-23)18-28-12-2-1-3-13-28/h4-5,7-10,15-16,19,24,26-27,30-31H,1-3,6,11-14,17-18H2
InChIKeyDXWWTONDQQEJTG-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.14
Rot. Bonds13

About 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol

3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol (PubChem CID 70357009) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
PubChem CID70357009
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
SMILESO=[N+]([O-])C=C(NCCCOc1cccc(CN2CCCCC2)c1)NCC(O)c1cccc(O)c1
InChIInChI=1S/C25H34N4O5/c30-22-9-5-8-21(16-22)24(31)17-27-25(19-29(32)33)26-11-6-14-34-23-10-4-7-20(15-23)18-28-12-2-1-3-13-28/h4-5,7-10,15-16,19,24,26-27,30-31H,1-3,6,11-14,17-18H2
InChIKeyDXWWTONDQQEJTG-UHFFFAOYSA-N
XLogP3.14
TPSA120.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(4-aminophenyl)-2-[[(E)-2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 67897333
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 70356967
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54342618
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
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
5-(4-hydroxyphenyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pentanamide
CID 15029681

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol?
The IUPAC name of 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol (CID 70357009) is 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol.
What is the SMILES notation for 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol?
The canonical SMILES for 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol is O=[N+]([O-])C=C(NCCCOc1cccc(CN2CCCCC2)c1)NCC(O)c1cccc(O)c1.
What is the InChIKey of 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol?
The InChIKey is DXWWTONDQQEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c30-22-9-5-8-21(16-22)24(31)17-27-25(19-29(32)33)26-11-6-14-34-23-10-4-7-20(15-23)18-28-12-2-1-3-13-28/h4-5,7-10,15-16,19,24,26-27,30-31H,1-3,6,11-14,17-18H2.
What are the key properties of 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol?
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol has a molecular weight of 470.57 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol is sourced from PubChem (CID 70357009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).