5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C13H20N4O5 — CID 163138914

IUPAC5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESO=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)NC1CCCCC1
InChIInChI=1S/C13H20N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h6-9,16-17,19,21H,1-5H2,(H2,14,15,18)
InChIKeyJAJTXFSJNRSFOT-UHFFFAOYSA-N
MW312.33 g/mol
LogP-0.05
Rot. Bonds4

About 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163138914) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163138914
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESO=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)NC1CCCCC1
InChIInChI=1S/C13H20N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h6-9,16-17,19,21H,1-5H2,(H2,14,15,18)
InChIKeyJAJTXFSJNRSFOT-UHFFFAOYSA-N
XLogP-0.05
TPSA136.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163138914) is 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is O=C(Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is JAJTXFSJNRSFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h6-9,16-17,19,21H,1-5H2,(H2,14,15,18).
What are the key properties of 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 312.33 g/mol, XLogP of -0.05, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylcarbamoylamino)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).