3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine

C20H25N3O3 — CID 40637291

IUPAC3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
SMILESO=[N+]([O-])c1cccc(OCCCCN2CCCC[C@@H]2c2cccnc2)c1
InChIInChI=1S/C20H25N3O3/c24-23(25)18-8-5-9-19(15-18)26-14-4-3-13-22-12-2-1-10-20(22)17-7-6-11-21-16-17/h5-9,11,15-16,20H,1-4,10,12-14H2/t20-/m1/s1
InChIKeyXAGQTFBAYYCYRO-HXUWFJFHSA-N
MW355.44 g/mol
LogP4.38
Rot. Bonds8

About 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine

3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine (PubChem CID 40637291) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
PubChem CID40637291
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
SMILESO=[N+]([O-])c1cccc(OCCCCN2CCCC[C@@H]2c2cccnc2)c1
InChIInChI=1S/C20H25N3O3/c24-23(25)18-8-5-9-19(15-18)26-14-4-3-13-22-12-2-1-10-20(22)17-7-6-11-21-16-17/h5-9,11,15-16,20H,1-4,10,12-14H2/t20-/m1/s1
InChIKeyXAGQTFBAYYCYRO-HXUWFJFHSA-N
XLogP4.38
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-oxido-N-[3-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]butoxy]phenyl]hydroxylamine
CID 163152900
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
3-(1-pentylpiperidin-2-yl)pyridine;hydrochloride
CID 171315964
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
3-[(2R)-1-(3-phenylsulfanylpropyl)piperidin-2-yl]pyridine
CID 40637351
1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67542632
3-[(2S)-1-[3-(4-chloronaphthalen-1-yl)oxypropyl]piperidin-2-yl]pyridine
CID 40807655
N-cycloheptyl-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propanamide
CID 95121735
diethyl 2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl phosphate
CID 7069814
3-[(2R)-1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine
CID 40805651
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine?
The IUPAC name of 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine (CID 40637291) is 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine?
The canonical SMILES for 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine is O=[N+]([O-])c1cccc(OCCCCN2CCCC[C@@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine?
The InChIKey is XAGQTFBAYYCYRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-23(25)18-8-5-9-19(15-18)26-14-4-3-13-22-12-2-1-10-20(22)17-7-6-11-21-16-17/h5-9,11,15-16,20H,1-4,10,12-14H2/t20-/m1/s1.
What are the key properties of 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine?
3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine has a molecular weight of 355.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine is sourced from PubChem (CID 40637291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).