N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide

C51H53N17O13 — CID 161419949

IUPACN-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc(N)c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.NC(=O)Nc1cccc(N)c1
InChIInChI=1S/C17H16N6O5.C17H18N6O3.C10H10N2O4.C7H9N3O/c1-10(24)15(16(25)19-12-5-3-7-14(9-12)23(27)28)22-21-13-6-2-4-11(8-13)20-17(18)26;1-10(24)15(16(25)20-12-5-2-4-11(18)8-12)23-22-14-7-3-6-13(9-14)21-17(19)26;1-7(13)5-10(14)11-8-3-2-4-9(6-8)12(15)16;8-5-2-1-3-6(4-5)10-7(9)11/h2-9,24H,1H3,(H,19,25)(H3,18,20,26);2-9,24H,18H2,1H3,(H,20,25)(H3,19,21,26);2-4,6H,5H2,1H3,(H,11,14);1-4H,8H2,(H3,9,10,11)/b15-10?,22-21+;15-10?,23-22+;;
InChIKeyKKLUOOCMDKSWAV-UNEACKOGSA-N
MW1112.09 g/mol
LogP9.14
Rot. Bonds16

About N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide

N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide (PubChem CID 161419949) has the molecular formula C51H53N17O13 and a molecular weight of 1112.09 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide
PubChem CID161419949
Molecular FormulaC51H53N17O13
Molecular Weight1112.09 g/mol
Exact Mass1111.40
IUPAC NameN-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc(N)c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.NC(=O)Nc1cccc(N)c1
InChIInChI=1S/C17H16N6O5.C17H18N6O3.C10H10N2O4.C7H9N3O/c1-10(24)15(16(25)19-12-5-3-7-14(9-12)23(27)28)22-21-13-6-2-4-11(8-13)20-17(18)26;1-10(24)15(16(25)20-12-5-2-4-11(18)8-12)23-22-14-7-3-6-13(9-14)21-17(19)26;1-7(13)5-10(14)11-8-3-2-4-9(6-8)12(15)16;8-5-2-1-3-6(4-5)10-7(9)11/h2-9,24H,1H3,(H,19,25)(H3,18,20,26);2-9,24H,18H2,1H3,(H,20,25)(H3,19,21,26);2-4,6H,5H2,1H3,(H,11,14);1-4H,8H2,(H3,9,10,11)/b15-10?,22-21+;15-10?,23-22+;;
InChIKeyKKLUOOCMDKSWAV-UNEACKOGSA-N
XLogP9.14
TPSA497.95 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001112.09
LogP ≤ 59.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide with MolForge

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Related Compounds

3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide
CID 154008052
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135499021
N-[3-(carbamoylamino)phenyl]-2-(4-nitrophenyl)acetamide
CID 34110855
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-(3-nitrosophenyl)-3-oxobutanamide
CID 163535086
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
(3Z)-3-[(2-methoxyacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
CID 6167457

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide?
The IUPAC name of N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide (CID 161419949) is N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide.
What is the SMILES notation for N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide?
The canonical SMILES for N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1cccc([N+](=O)[O-])c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc(N)c1.CC(O)=C(/N=N/c1cccc(NC(N)=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.NC(=O)Nc1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide?
The InChIKey is KKLUOOCMDKSWAV-UNEACKOGSA-N. The full InChI is InChI=1S/C17H16N6O5.C17H18N6O3.C10H10N2O4.C7H9N3O/c1-10(24)15(16(25)19-12-5-3-7-14(9-12)23(27)28)22-21-13-6-2-4-11(8-13)20-17(18)26;1-10(24)15(16(25)20-12-5-2-4-11(18)8-12)23-22-14-7-3-6-13(9-14)21-17(19)26;1-7(13)5-10(14)11-8-3-2-4-9(6-8)12(15)16;8-5-2-1-3-6(4-5)10-7(9)11/h2-9,24H,1H3,(H,19,25)(H3,18,20,26);2-9,24H,18H2,1H3,(H,20,25)(H3,19,21,26);2-4,6H,5H2,1H3,(H,11,14);1-4H,8H2,(H3,9,10,11)/b15-10?,22-21+;15-10?,23-22+;;.
What are the key properties of N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide?
N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide has a molecular weight of 1112.09 g/mol, XLogP of 9.14, 16 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxybut-2-enamide;(3-aminophenyl)urea;2-[[3-(carbamoylamino)phenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)but-2-enamide;N-(3-nitrophenyl)-3-oxobutanamide is sourced from PubChem (CID 161419949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).