N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide

C15H14ClN3O3 — CID 5344897

IUPACN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
SMILESC/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1ccco1
InChIInChI=1S/C15H14ClN3O3/c1-10(18-19-15(21)13-7-4-8-22-13)9-14(20)17-12-6-3-2-5-11(12)16/h2-8H,9H2,1H3,(H,17,20)(H,19,21)/b18-10+
InChIKeyDHOMKWDFODKAKV-VCHYOVAHSA-N
MW319.75 g/mol
LogP3.07
Rot. Bonds5

About N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide

N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide (PubChem CID 5344897) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
PubChem CID5344897
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC NameN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
SMILESC/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1ccco1
InChIInChI=1S/C15H14ClN3O3/c1-10(18-19-15(21)13-7-4-8-22-13)9-14(20)17-12-6-3-2-5-11(12)16/h2-8H,9H2,1H3,(H,17,20)(H,19,21)/b18-10+
InChIKeyDHOMKWDFODKAKV-VCHYOVAHSA-N
XLogP3.07
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.07
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-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4216344
N-[(Z)-[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 6369739
N-[(2-chlorophenyl)carbamoyl]furan-2-carboxamide
CID 110866393
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-[[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 3101336
N-[[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4307620
N-[(E)-1-(furan-2-yl)ethylideneamino]furan-2-carboxamide
CID 5339845
N-(2,4-dichlorophenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 4306976
N-(2-chlorophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 7227296
N-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55307259
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
CID 3403984
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 44782479

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide (CID 5344897) is N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide is C/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1ccco1.
What is the InChIKey of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The InChIKey is DHOMKWDFODKAKV-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-10(18-19-15(21)13-7-4-8-22-13)9-14(20)17-12-6-3-2-5-11(12)16/h2-8H,9H2,1H3,(H,17,20)(H,19,21)/b18-10+.
What are the key properties of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 5344897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).