1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane

C20H34N4O4 — CID 162439534

IUPAC1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
SMILESCC.Nc1ccc(NCC/C=C/CCN2CCC(O)CC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H28N4O4.C2H6/c19-14-5-6-17(18(11-14)22(25)26)20-8-3-1-2-4-9-21-10-7-16(24)12-15(21)13-23;1-2/h1-2,5-6,11,15-16,20,23-24H,3-4,7-10,12-13,19H2;1-2H3/b2-1+;
InChIKeyFOSBBFLNXJYJII-TYYBGVCCSA-N
MW394.52 g/mol
LogP2.77
Rot. Bonds9

About 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane

1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane (PubChem CID 162439534) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane.

Molecular Properties

Compound Name1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
PubChem CID162439534
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
SMILESCC.Nc1ccc(NCC/C=C/CCN2CCC(O)CC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H28N4O4.C2H6/c19-14-5-6-17(18(11-14)22(25)26)20-8-3-1-2-4-9-21-10-7-16(24)12-15(21)13-23;1-2/h1-2,5-6,11,15-16,20,23-24H,3-4,7-10,12-13,19H2;1-2H3/b2-1+;
InChIKeyFOSBBFLNXJYJII-TYYBGVCCSA-N
XLogP2.77
TPSA124.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
CID 162439236
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-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane?
The IUPAC name of 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane (CID 162439534) is 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane.
What is the SMILES notation for 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane?
The canonical SMILES for 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane is CC.Nc1ccc(NCC/C=C/CCN2CCC(O)CC2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane?
The InChIKey is FOSBBFLNXJYJII-TYYBGVCCSA-N. The full InChI is InChI=1S/C18H28N4O4.C2H6/c19-14-5-6-17(18(11-14)22(25)26)20-8-3-1-2-4-9-21-10-7-16(24)12-15(21)13-23;1-2/h1-2,5-6,11,15-16,20,23-24H,3-4,7-10,12-13,19H2;1-2H3/b2-1+;.
What are the key properties of 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane?
1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane has a molecular weight of 394.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane is sourced from PubChem (CID 162439534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).