N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide

C22H27N3O5 — CID 42387340

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-29-18-11-9-17(10-12-18)20(24-13-5-2-6-14-24)15-23-22(26)16-30-21-8-4-3-7-19(21)25(27)28/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyFGDWJXVKAMKECD-HXUWFJFHSA-N
MW413.47 g/mol
LogP3.33
Rot. Bonds9

About N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide

N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 42387340) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
PubChem CID42387340
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-29-18-11-9-17(10-12-18)20(24-13-5-2-6-14-24)15-23-22(26)16-30-21-8-4-3-7-19(21)25(27)28/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyFGDWJXVKAMKECD-HXUWFJFHSA-N
XLogP3.33
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 43005744
2-(2-methoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18111373
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378
2-(2-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 86976076
2-(2-chlorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 52984972
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 34954966
2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014584
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 46529074
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide (CID 42387340) is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide is COc1ccc([C@@H](CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is FGDWJXVKAMKECD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-29-18-11-9-17(10-12-18)20(24-13-5-2-6-14-24)15-23-22(26)16-30-21-8-4-3-7-19(21)25(27)28/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 42387340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).