1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide

C14H16N4O6 — CID 163123532

IUPAC1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide
SMILESCOc1ccccc1NC(=O)Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C14H16N4O6/c1-24-13-5-3-2-4-12(13)16-14(19)15-9-6-10(17(20)21)8-11(7-9)18(22)23/h2-8,17-18,20,22H,1H3,(H2,15,16,19)
InChIKeyCJXOSUHRTRIFSP-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.15
Rot. Bonds5

About 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide (PubChem CID 163123532) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide
PubChem CID163123532
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide
SMILESCOc1ccccc1NC(=O)Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C14H16N4O6/c1-24-13-5-3-2-4-12(13)16-14(19)15-9-6-10(17(20)21)8-11(7-9)18(22)23/h2-8,17-18,20,22H,1H3,(H2,15,16,19)
InChIKeyCJXOSUHRTRIFSP-UHFFFAOYSA-N
XLogP0.15
TPSA145.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 50.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 168763596
CID 168763596
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
1-(2-methoxyphenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 71799842
1-(5-bromo-3-pyridinyl)-3-(2-methoxyphenyl)urea
CID 113338786
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
1-(2-amino-5-methylphenyl)-3-(2-methoxyphenyl)urea
CID 108866574
1-(4-fluoro-2-iodophenyl)-3-(2-methoxyphenyl)urea
CID 79766487
1-(3-cyano-4-fluorophenyl)-3-(2-methoxyphenyl)urea
CID 62315446
ethane;(2-methoxyphenyl)urea
CID 143063924
1-(2,3-dihydro-1H-indol-5-yl)-3-(2-methoxyphenyl)urea
CID 63252912

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide (CID 163123532) is 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide is COc1ccccc1NC(=O)Nc1cc([NH+]([O-])O)cc([NH+]([O-])O)c1.
What is the InChIKey of 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide?
The InChIKey is CJXOSUHRTRIFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-24-13-5-3-2-4-12(13)16-14(19)15-9-6-10(17(20)21)8-11(7-9)18(22)23/h2-8,17-18,20,22H,1H3,(H2,15,16,19).
What are the key properties of 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide has a molecular weight of 336.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-[(2-methoxyphenyl)carbamoylamino]benzene-1,3-diamine oxide is sourced from PubChem (CID 163123532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).