N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide

C19H33N7O4 — CID 145078110

IUPACN,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
SMILESN/N=C\N(N)c1ccc([N+](=O)[O-])c(NCCCCCCN2CCC(O)CC2CO)c1
InChIInChI=1S/C19H33N7O4/c20-23-14-25(21)15-5-6-19(26(29)30)18(12-15)22-8-3-1-2-4-9-24-10-7-17(28)11-16(24)13-27/h5-6,12,14,16-17,22,27-28H,1-4,7-11,13,20-21H2/b23-14-
InChIKeyFARSQJZVMNSOFI-UCQKPKSFSA-N
MW423.52 g/mol
LogP0.97
Rot. Bonds12

About N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide

N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide (PubChem CID 145078110) has the molecular formula C19H33N7O4 and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
PubChem CID145078110
Molecular FormulaC19H33N7O4
Molecular Weight423.52 g/mol
Exact Mass423.26
IUPAC NameN,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide
SMILESN/N=C\N(N)c1ccc([N+](=O)[O-])c(NCCCCCCN2CCC(O)CC2CO)c1
InChIInChI=1S/C19H33N7O4/c20-23-14-25(21)15-5-6-19(26(29)30)18(12-15)22-8-3-1-2-4-9-24-10-7-17(28)11-16(24)13-27/h5-6,12,14,16-17,22,27-28H,1-4,7-11,13,20-21H2/b23-14-
InChIKeyFARSQJZVMNSOFI-UCQKPKSFSA-N
XLogP0.97
TPSA166.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-3-nitrobenzenecarboximidamide
CID 145404752
1-[(E)-6-(4-amino-2-nitroanilino)hex-3-enyl]-2-(hydroxymethyl)piperidin-4-ol;ethane
CID 162439534
2-(4-amino-2-nitroanilino)ethyl N-[2-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamate
CID 162439236
(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330422
(2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330465
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
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
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330397

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide (CID 145078110) is N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide is N/N=C\N(N)c1ccc([N+](=O)[O-])c(NCCCCCCN2CCC(O)CC2CO)c1.
What is the InChIKey of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
The InChIKey is FARSQJZVMNSOFI-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H33N7O4/c20-23-14-25(21)15-5-6-19(26(29)30)18(12-15)22-8-3-1-2-4-9-24-10-7-17(28)11-16(24)13-27/h5-6,12,14,16-17,22,27-28H,1-4,7-11,13,20-21H2/b23-14-.
What are the key properties of N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide?
N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide has a molecular weight of 423.52 g/mol, XLogP of 0.97, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]-4-nitrophenyl]methanimidamide is sourced from PubChem (CID 145078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).