N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide

C21H25N3O4 — CID 3399495

IUPACN-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCCc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25N3O4/c1-5-15-6-8-16(9-7-15)22-20(25)12-14(2)23-24-21(26)18-11-10-17(27-3)13-19(18)28-4/h6-11,13H,5,12H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyOXBQWLVSTSYBCB-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.40
Rot. Bonds8

About N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide

N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (PubChem CID 3399495) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
PubChem CID3399495
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCCc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25N3O4/c1-5-15-6-8-16(9-7-15)22-20(25)12-14(2)23-24-21(26)18-11-10-17(27-3)13-19(18)28-4/h6-11,13H,5,12H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyOXBQWLVSTSYBCB-UHFFFAOYSA-N
XLogP3.40
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.40
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

2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
N-[1-(4-ethylphenyl)ethylideneamino]-2,4-dimethoxybenzamide
CID 4224310
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
2,4-dimethoxy-N-[(Z)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 26871625
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
methyl 2-[2-(4-ethylanilino)-2-oxoethoxy]-4-methoxybenzoate
CID 7704975
4-(butanoylamino)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 3380721
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (CID 3399495) is N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is CCc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The InChIKey is OXBQWLVSTSYBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-15-6-8-16(9-7-15)22-20(25)12-14(2)23-24-21(26)18-11-10-17(27-3)13-19(18)28-4/h6-11,13H,5,12H2,1-4H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide has a molecular weight of 383.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3399495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).