N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

C18H18ClN3O3 — CID 3129922

IUPACN-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN=C(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O3/c1-12(10-17(23)20-14-7-5-6-13(19)11-14)21-22-18(24)15-8-3-4-9-16(15)25-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyJCLNUDHWIBMVLI-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.48
Rot. Bonds6

About N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide (PubChem CID 3129922) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
PubChem CID3129922
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN=C(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O3/c1-12(10-17(23)20-14-7-5-6-13(19)11-14)21-22-18(24)15-8-3-4-9-16(15)25-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyJCLNUDHWIBMVLI-UHFFFAOYSA-N
XLogP3.48
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.48
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-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3407014
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-methoxybenzamide
CID 6075800
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
2-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 38397232

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The IUPAC name of N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide (CID 3129922) is N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide is COc1ccccc1C(=O)NN=C(C)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
The InChIKey is JCLNUDHWIBMVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-12(10-17(23)20-14-7-5-6-13(19)11-14)21-22-18(24)15-8-3-4-9-16(15)25-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide?
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide has a molecular weight of 359.81 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide is sourced from PubChem (CID 3129922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).