3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide

C20H19BrN4O3 — CID 163966841

IUPAC3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide
SMILES[H]/N=C/C(C=C)(/C=N/[H])NC(=O)c1cccc(NC(=O)Cc2cc(Br)ccc2O)c1
InChIInChI=1S/C20H19BrN4O3/c1-2-20(11-22,12-23)25-19(28)13-4-3-5-16(9-13)24-18(27)10-14-8-15(21)6-7-17(14)26/h2-9,11-12,22-23,26H,1,10H2,(H,24,27)(H,25,28)/b22-11+,23-12+
InChIKeySMNIBLGHILXODK-LCHFAGMQSA-N
MW443.30 g/mol
LogP3.29
Rot. Bonds8

About 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide

3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide (PubChem CID 163966841) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide
PubChem CID163966841
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide
SMILES[H]/N=C/C(C=C)(/C=N/[H])NC(=O)c1cccc(NC(=O)Cc2cc(Br)ccc2O)c1
InChIInChI=1S/C20H19BrN4O3/c1-2-20(11-22,12-23)25-19(28)13-4-3-5-16(9-13)24-18(27)10-14-8-15(21)6-7-17(14)26/h2-9,11-12,22-23,26H,1,10H2,(H,24,27)(H,25,28)/b22-11+,23-12+
InChIKeySMNIBLGHILXODK-LCHFAGMQSA-N
XLogP3.29
TPSA126.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-[[2-[5-(1,1-difluoroethyl)-2-hydroxyphenyl]acetyl]amino]benzamide
CID 167263462
4-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 171484439
N-tert-butyl-3-[[2-(4,5-difluoro-2-hydroxyphenyl)acetyl]amino]benzamide
CID 139348508
N-[(5-bromo-2-fluorophenyl)methyl]-3-(propanoylamino)benzamide
CID 55829981
3-bromo-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 54790995
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
CID 57080201
N-(3-bromophenyl)-2-(2-methylphenyl)acetamide
CID 24705879
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
3-[[2-(3-bromoanilino)acetyl]amino]-N-methylbenzamide
CID 33159048
(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
CID 54368955
N-(2-methylbutan-2-yl)-3-(propanoylamino)benzamide
CID 17309747

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide?
The IUPAC name of 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide (CID 163966841) is 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide.
What is the SMILES notation for 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide?
The canonical SMILES for 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide is [H]/N=C/C(C=C)(/C=N/[H])NC(=O)c1cccc(NC(=O)Cc2cc(Br)ccc2O)c1.
What is the InChIKey of 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide?
The InChIKey is SMNIBLGHILXODK-LCHFAGMQSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-2-20(11-22,12-23)25-19(28)13-4-3-5-16(9-13)24-18(27)10-14-8-15(21)6-7-17(14)26/h2-9,11-12,22-23,26H,1,10H2,(H,24,27)(H,25,28)/b22-11+,23-12+.
What are the key properties of 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide?
3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide has a molecular weight of 443.30 g/mol, XLogP of 3.29, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]-N-(1-imino-2-methanimidoylbut-3-en-2-yl)benzamide is sourced from PubChem (CID 163966841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).