tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C22H34N4O5 — CID 55826384

IUPACtert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(CC(=O)Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-16(2)25(21(28)31-22(3,4)5)14-17-9-8-12-24(13-17)15-20(27)23-18-10-6-7-11-19(18)26(29)30/h6-7,10-11,16-17H,8-9,12-15H2,1-5H3,(H,23,27)
InChIKeyAHPPCYOMBIYZLI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55826384) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55826384
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(CC(=O)Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-16(2)25(21(28)31-22(3,4)5)14-17-9-8-12-24(13-17)15-20(27)23-18-10-6-7-11-19(18)26(29)30/h6-7,10-11,16-17H,8-9,12-15H2,1-5H3,(H,23,27)
InChIKeyAHPPCYOMBIYZLI-UHFFFAOYSA-N
XLogP3.89
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.89
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

tert-butyl N-[[1-[2-(4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55995161
tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55994514
tert-butyl N-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825995
tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826127
tert-butyl N-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 60565340
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
tert-butyl N-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826258
tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526436
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825603
tert-butyl N-[[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55994130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55826384) is tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(CC(=O)Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is AHPPCYOMBIYZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-16(2)25(21(28)31-22(3,4)5)14-17-9-8-12-24(13-17)15-20(27)23-18-10-6-7-11-19(18)26(29)30/h6-7,10-11,16-17H,8-9,12-15H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 434.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55826384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).