(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine

C19H30N2O4 — CID 18394732

IUPAC(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine
SMILESCCCCCN1CC[C@@H](CCOc2ccc([N+](=O)[O-])cc2)[C@@H](OC)C1
InChIInChI=1S/C19H30N2O4/c1-3-4-5-12-20-13-10-16(19(15-20)24-2)11-14-25-18-8-6-17(7-9-18)21(22)23/h6-9,16,19H,3-5,10-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyZQBCUHAEUWMMII-LPHOPBHVSA-N
MW350.46 g/mol
LogP3.89
Rot. Bonds10

About (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine

(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine (PubChem CID 18394732) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine
PubChem CID18394732
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine
SMILESCCCCCN1CC[C@@H](CCOc2ccc([N+](=O)[O-])cc2)[C@@H](OC)C1
InChIInChI=1S/C19H30N2O4/c1-3-4-5-12-20-13-10-16(19(15-20)24-2)11-14-25-18-8-6-17(7-9-18)21(22)23/h6-9,16,19H,3-5,10-15H2,1-2H3/t16-,19-/m0/s1
InChIKeyZQBCUHAEUWMMII-LPHOPBHVSA-N
XLogP3.89
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.89
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-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
1-[5-(4-Nitrophenoxy)pentyl]pyrrolidine
CID 9925627
4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
N,N,N-Trimethyl-2-(4-nitrophenoxy)ethanaminium Bromide
CID 16192993
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
1-Cyclopropylmethyl-4-(4-nitro-phenoxymethyl)-piperidine;0.75hydrate
CID 10334410
[2-(4-Nitro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10805355
1-(2-(4-(4-Nitrophenoxy)phenoxy)ethyl)pyrrolidine
CID 49804919
Diethyl[2-(4-nitrophenoxy)ethyl]amine
CID 88294
4-[5-(4-Nitrophenoxy)pentyl]morpholine
CID 2238007

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine?
The IUPAC name of (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine (CID 18394732) is (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine.
What is the SMILES notation for (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine?
The canonical SMILES for (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine is CCCCCN1CC[C@@H](CCOc2ccc([N+](=O)[O-])cc2)[C@@H](OC)C1.
What is the InChIKey of (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine?
The InChIKey is ZQBCUHAEUWMMII-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-3-4-5-12-20-13-10-16(19(15-20)24-2)11-14-25-18-8-6-17(7-9-18)21(22)23/h6-9,16,19H,3-5,10-15H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine?
(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine has a molecular weight of 350.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine is sourced from PubChem (CID 18394732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).