N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C22H27N3O5 — CID 9022621

IUPACN-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-2-29-18-7-9-19(10-8-18)30-16-13-23-22(26)17-11-14-24(15-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,2,11-16H2,1H3,(H,23,26)
InChIKeyMYQANLSNYBDZLA-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.41
Rot. Bonds9

About N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 9022621) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID9022621
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-2-29-18-7-9-19(10-8-18)30-16-13-23-22(26)17-11-14-24(15-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,2,11-16H2,1H3,(H,23,26)
InChIKeyMYQANLSNYBDZLA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 37487616
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52703326
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55933323
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31803031

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 9022621) is N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CCOc1ccc(OCCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is MYQANLSNYBDZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-2-29-18-7-9-19(10-8-18)30-16-13-23-22(26)17-11-14-24(15-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,2,11-16H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).