3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide

C19H20BrN3O2 — CID 3916438

IUPAC3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H20BrN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyPQCOAUUVMIHABZ-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.15
Rot. Bonds6

About 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide

3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3916438) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3916438
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H20BrN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyPQCOAUUVMIHABZ-UHFFFAOYSA-N
XLogP4.15
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
CID 4662875
(3Z)-3-(acetylhydrazinylidene)-N-(2-ethylphenyl)butanamide
CID 5371000
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
N-(2-ethylphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 542528
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6281932
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 3916438) is 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide is CCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is PQCOAUUVMIHABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 402.29 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3916438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).