tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C23H36N4O5 — CID 55994514

IUPACtert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C23H36N4O5/c1-16(2)26(22(29)32-23(4,5)6)14-18-8-7-11-25(13-18)15-21(28)24-20-10-9-19(27(30)31)12-17(20)3/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3,(H,24,28)
InChIKeyHPSWTYWOBJLJRK-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.20
Rot. Bonds7

About tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55994514) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55994514
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C23H36N4O5/c1-16(2)26(22(29)32-23(4,5)6)14-18-8-7-11-25(13-18)15-21(28)24-20-10-9-19(27(30)31)12-17(20)3/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3,(H,24,28)
InChIKeyHPSWTYWOBJLJRK-UHFFFAOYSA-N
XLogP4.20
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.20
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'}

Analyze tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate with MolForge

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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-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826384
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-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826258
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
tert-butyl N-[[(3S)-1-[5-(ethylsulfamoyl)-2-methylbenzoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 51963405
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
N-(4-amino-2-methylphenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 107227238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55994514) is tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is HPSWTYWOBJLJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-16(2)26(22(29)32-23(4,5)6)14-18-8-7-11-25(13-18)15-21(28)24-20-10-9-19(27(30)31)12-17(20)3/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 448.56 g/mol, XLogP of 4.20, 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-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55994514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).