N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide

C19H31N5O5 — CID 145404752

IUPACN'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(NCCCCCCN2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H31N5O5/c20-19(22-27)14-5-6-17(18(11-14)24(28)29)21-8-3-1-2-4-9-23-10-7-16(26)12-15(23)13-25/h5-6,11,15-16,21,25-27H,1-4,7-10,12-13H2,(H2,20,22)/t15-,16+/m0/s1
InChIKeyCUDMTYBNFLHGLZ-JKSUJKDBSA-N
MW409.49 g/mol
LogP1.48
Rot. Bonds11

About N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide

N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide (PubChem CID 145404752) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide
PubChem CID145404752
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC NameN'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(NCCCCCCN2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H31N5O5/c20-19(22-27)14-5-6-17(18(11-14)24(28)29)21-8-3-1-2-4-9-23-10-7-16(26)12-15(23)13-25/h5-6,11,15-16,21,25-27H,1-4,7-10,12-13H2,(H2,20,22)/t15-,16+/m0/s1
InChIKeyCUDMTYBNFLHGLZ-JKSUJKDBSA-N
XLogP1.48
TPSA157.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
CID 145078110
2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
CID 162439236
1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
CID 162439534
2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile
CID 162439464
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
CID 11688250
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330397
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 162439281
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide (CID 145404752) is N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide is N/C(=N/O)c1ccc(NCCCCCCN2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])c1.
What is the InChIKey of N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide?
The InChIKey is CUDMTYBNFLHGLZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H31N5O5/c20-19(22-27)14-5-6-17(18(11-14)24(28)29)21-8-3-1-2-4-9-23-10-7-16(26)12-15(23)13-25/h5-6,11,15-16,21,25-27H,1-4,7-10,12-13H2,(H2,20,22)/t15-,16+/m0/s1.
What are the key properties of N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide has a molecular weight of 409.49 g/mol, XLogP of 1.48, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 145404752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).