2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate

C17H27N5O6 — CID 162439236

IUPAC2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
SMILESNc1ccc(NCCOC(=O)NCCN2CCC(O)CC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O6/c18-12-1-2-15(16(9-12)22(26)27)19-5-8-28-17(25)20-4-7-21-6-3-14(24)10-13(21)11-23/h1-2,9,13-14,19,23-24H,3-8,10-11,18H2,(H,20,25)
InChIKeyAIFCJVBFGZYJGF-UHFFFAOYSA-N
MW397.43 g/mol
LogP0.13
Rot. Bonds9

About 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate

2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate (PubChem CID 162439236) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
PubChem CID162439236
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Name2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
SMILESNc1ccc(NCCOC(=O)NCCN2CCC(O)CC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O6/c18-12-1-2-15(16(9-12)22(26)27)19-5-8-28-17(25)20-4-7-21-6-3-14(24)10-13(21)11-23/h1-2,9,13-14,19,23-24H,3-8,10-11,18H2,(H,20,25)
InChIKeyAIFCJVBFGZYJGF-UHFFFAOYSA-N
XLogP0.13
TPSA163.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
CID 162439534
N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide
CID 145404752
N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
CID 145078110
2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 162439281
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
CID 171595365
2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol
CID 70418628
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate?
The IUPAC name of 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate (CID 162439236) is 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate is Nc1ccc(NCCOC(=O)NCCN2CCC(O)CC2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate?
The InChIKey is AIFCJVBFGZYJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6/c18-12-1-2-15(16(9-12)22(26)27)19-5-8-28-17(25)20-4-7-21-6-3-14(24)10-13(21)11-23/h1-2,9,13-14,19,23-24H,3-8,10-11,18H2,(H,20,25).
What are the key properties of 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate?
2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate has a molecular weight of 397.43 g/mol, XLogP of 0.13, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 162439236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).