N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

C19H20BrN3O4 — CID 5342164

IUPACN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyVTNUJHAQYAUFAM-WSDLNYQXSA-N
MW434.29 g/mol
LogP3.60
Rot. Bonds7

About N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (PubChem CID 5342164) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
PubChem CID5342164
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC NameN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyVTNUJHAQYAUFAM-WSDLNYQXSA-N
XLogP3.60
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
N-(4-bromophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3543666
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
3,5-dimethoxy-N-[1-[4-(propanoylamino)phenyl]ethylideneamino]benzamide
CID 1018787
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3703060
3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 46501874
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N-(4-acetamidophenyl)-3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]but-3-enamide
CID 4163114

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (CID 5342164) is N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The InChIKey is VTNUJHAQYAUFAM-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25)/b22-12+.
What are the key properties of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide has a molecular weight of 434.29 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 5342164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).