3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine

C25H28N4O4 — CID 18760177

IUPAC3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCCOCCCc1cccnc1)CCCC2
InChIInChI=1S/C25H28N4O4/c30-29(31)24-23(27-15-17-32-16-7-9-19-8-6-14-26-18-19)21-12-4-5-13-22(21)28-25(24)33-20-10-2-1-3-11-20/h1-3,6,8,10-11,14,18H,4-5,7,9,12-13,15-17H2,(H,27,28)
InChIKeyZZHCDRGZLQJRAE-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.12
Rot. Bonds11

About 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine

3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine (PubChem CID 18760177) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine.

Molecular Properties

Compound Name3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine
PubChem CID18760177
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCCOCCCc1cccnc1)CCCC2
InChIInChI=1S/C25H28N4O4/c30-29(31)24-23(27-15-17-32-16-7-9-19-8-6-14-26-18-19)21-12-4-5-13-22(21)28-25(24)33-20-10-2-1-3-11-20/h1-3,6,8,10-11,14,18H,4-5,7,9,12-13,15-17H2,(H,27,28)
InChIKeyZZHCDRGZLQJRAE-UHFFFAOYSA-N
XLogP5.12
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The IUPAC name of 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine (CID 18760177) is 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine.
What is the SMILES notation for 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The canonical SMILES for 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine is O=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCCOCCCc1cccnc1)CCCC2.
What is the InChIKey of 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The InChIKey is ZZHCDRGZLQJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-29(31)24-23(27-15-17-32-16-7-9-19-8-6-14-26-18-19)21-12-4-5-13-22(21)28-25(24)33-20-10-2-1-3-11-20/h1-3,6,8,10-11,14,18H,4-5,7,9,12-13,15-17H2,(H,27,28).
What are the key properties of 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine?
3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine has a molecular weight of 448.52 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-phenoxy-N-[2-(3-pyridin-3-ylpropoxy)ethyl]-5,6,7,8-tetrahydroquinolin-4-amine is sourced from PubChem (CID 18760177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).