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'}

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Related Compounds

4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one
CID 69180719
4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
CID 10070155
3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
CID 141107685
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
CID 10003258
2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine
CID 123612621
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
CID 87795984
4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 87802074
3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine
CID 174509498
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine
CID 175245185

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).