ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine

C22H30N2O5 — CID 145108015

IUPACethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
SMILESCC.COc1cc([N+](=O)[O-])ccc1OC1(C)CCN(CCOc2ccccc2)C1
InChIInChI=1S/C20H24N2O5.C2H6/c1-20(27-18-9-8-16(22(23)24)14-19(18)25-2)10-11-21(15-20)12-13-26-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15H2,1-2H3;1-2H3
InChIKeyHMFUXYSDVABFJA-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.55
Rot. Bonds8

About ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine

ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine (PubChem CID 145108015) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

Compound Nameethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
PubChem CID145108015
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
SMILESCC.COc1cc([N+](=O)[O-])ccc1OC1(C)CCN(CCOc2ccccc2)C1
InChIInChI=1S/C20H24N2O5.C2H6/c1-20(27-18-9-8-16(22(23)24)14-19(18)25-2)10-11-21(15-20)12-13-26-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15H2,1-2H3;1-2H3
InChIKeyHMFUXYSDVABFJA-UHFFFAOYSA-N
XLogP4.55
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.55
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

3-(3-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 121418539
3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
CID 121418520
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
CID 87801734
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The IUPAC name of ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine (CID 145108015) is ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine.
What is the SMILES notation for ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The canonical SMILES for ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine is CC.COc1cc([N+](=O)[O-])ccc1OC1(C)CCN(CCOc2ccccc2)C1.
What is the InChIKey of ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The InChIKey is HMFUXYSDVABFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5.C2H6/c1-20(27-18-9-8-16(22(23)24)14-19(18)25-2)10-11-21(15-20)12-13-26-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 402.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 145108015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).