N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

C18H18FN3O3 — CID 3129914

IUPACN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN=C(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-12(11-17(23)20-14-9-7-13(19)8-10-14)21-22-18(24)15-5-3-4-6-16(15)25-2/h3-10H,11H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyYIDNTHUIERFPBL-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.97
Rot. Bonds6

About N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide (PubChem CID 3129914) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
PubChem CID3129914
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC NameN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN=C(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-12(11-17(23)20-14-9-7-13(19)8-10-14)21-22-18(24)15-5-3-4-6-16(15)25-2/h3-10H,11H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyYIDNTHUIERFPBL-UHFFFAOYSA-N
XLogP2.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-(4-fluorophenyl)-3-[(2-phenoxyacetyl)hydrazinylidene]butanamide
CID 15945779
ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate
CID 3498845
N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 3399495
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
(3Z)-N-(4-fluorophenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6379598
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The IUPAC name of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide (CID 3129914) is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide is COc1ccccc1C(=O)NN=C(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The InChIKey is YIDNTHUIERFPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-12(11-17(23)20-14-9-7-13(19)8-10-14)21-22-18(24)15-5-3-4-6-16(15)25-2/h3-10H,11H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide has a molecular weight of 343.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide is sourced from PubChem (CID 3129914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).