4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one

C23H29N3O4 — CID 58216406

IUPAC4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
SMILESCCCC1CCN(c2ccnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N3O4/c1-3-4-18-12-15-25(16-13-18)21-11-14-24-23(22(21)26(28)29)30-20-9-7-19(8-10-20)6-5-17(2)27/h7-11,14,18H,3-6,12-13,15-16H2,1-2H3
InChIKeyBJDRSNFRCPTVLC-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.32
Rot. Bonds9

About 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one

4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one (PubChem CID 58216406) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
PubChem CID58216406
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
SMILESCCCC1CCN(c2ccnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N3O4/c1-3-4-18-12-15-25(16-13-18)21-11-14-24-23(22(21)26(28)29)30-20-9-7-19(8-10-20)6-5-17(2)27/h7-11,14,18H,3-6,12-13,15-16H2,1-2H3
InChIKeyBJDRSNFRCPTVLC-UHFFFAOYSA-N
XLogP5.32
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one (CID 58216406) is 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one is CCCC1CCN(c2ccnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one?
The InChIKey is BJDRSNFRCPTVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-4-18-12-15-25(16-13-18)21-11-14-24-23(22(21)26(28)29)30-20-9-7-19(8-10-20)6-5-17(2)27/h7-11,14,18H,3-6,12-13,15-16H2,1-2H3.
What are the key properties of 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one?
4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one has a molecular weight of 411.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one is sourced from PubChem (CID 58216406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).