5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine

C22H30N4O3 — CID 11271755

IUPAC5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCc2ccc(OCCCN3CCCCC3)cc2)nc1
InChIInChI=1S/C22H30N4O3/c27-26(28)20-9-12-22(24-18-20)23-13-4-6-19-7-10-21(11-8-19)29-17-5-16-25-14-2-1-3-15-25/h7-12,18H,1-6,13-17H2,(H,23,24)
InChIKeyGTZKGMXHSQYHJA-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.29
Rot. Bonds11

About 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine

5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine (PubChem CID 11271755) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine
PubChem CID11271755
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCc2ccc(OCCCN3CCCCC3)cc2)nc1
InChIInChI=1S/C22H30N4O3/c27-26(28)20-9-12-22(24-18-20)23-13-4-6-19-7-10-21(11-8-19)29-17-5-16-25-14-2-1-3-15-25/h7-12,18H,1-6,13-17H2,(H,23,24)
InChIKeyGTZKGMXHSQYHJA-UHFFFAOYSA-N
XLogP4.29
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine (CID 11271755) is 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine is O=[N+]([O-])c1ccc(NCCCc2ccc(OCCCN3CCCCC3)cc2)nc1.
What is the InChIKey of 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine?
The InChIKey is GTZKGMXHSQYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-26(28)20-9-12-22(24-18-20)23-13-4-6-19-7-10-21(11-8-19)29-17-5-16-25-14-2-1-3-15-25/h7-12,18H,1-6,13-17H2,(H,23,24).
What are the key properties of 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine?
5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine has a molecular weight of 398.51 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine is sourced from PubChem (CID 11271755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).