3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide

C20H19N5O4 — CID 123447137

IUPAC3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide
SMILESC=CC(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)C(C)=O)c1
InChIInChI=1S/C20H19N5O4/c1-3-17(27)22-14-7-5-8-15(11-14)23-20(29)18(12(2)26)25-24-16-9-4-6-13(10-16)19(21)28/h3-11,18H,1H2,2H3,(H2,21,28)(H,22,27)(H,23,29)/b25-24+
InChIKeyWZBUTWPGNRVILR-OCOZRVBESA-N
MW393.40 g/mol
LogP2.59
Rot. Bonds8

About 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide

3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide (PubChem CID 123447137) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide.

Molecular Properties

Compound Name3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide
PubChem CID123447137
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide
SMILESC=CC(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)C(C)=O)c1
InChIInChI=1S/C20H19N5O4/c1-3-17(27)22-14-7-5-8-15(11-14)23-20(29)18(12(2)26)25-24-16-9-4-6-13(10-16)19(21)28/h3-11,18H,1H2,2H3,(H2,21,28)(H,22,27)(H,23,29)/b25-24+
InChIKeyWZBUTWPGNRVILR-OCOZRVBESA-N
XLogP2.59
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 123363192
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
3-(2-aminopropanoylamino)benzamide
CID 61258270
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
N-phenylprop-2-enamide;2-phenylprop-2-enamide
CID 159638703
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-(3-acetamidophenyl)-2-aminopropanamide
CID 24711020
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
CID 158071735
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide?
The IUPAC name of 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide (CID 123447137) is 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide.
What is the SMILES notation for 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide?
The canonical SMILES for 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide is C=CC(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)C(C)=O)c1.
What is the InChIKey of 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide?
The InChIKey is WZBUTWPGNRVILR-OCOZRVBESA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-17(27)22-14-7-5-8-15(11-14)23-20(29)18(12(2)26)25-24-16-9-4-6-13(10-16)19(21)28/h3-11,18H,1H2,2H3,(H2,21,28)(H,22,27)(H,23,29)/b25-24+.
What are the key properties of 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide?
3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide is sourced from PubChem (CID 123447137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).