N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide

C17H18ClN3O5 — CID 4216344

IUPACN-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)CC(C)=NNC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C17H18ClN3O5/c1-10(20-21-17(23)13-5-4-6-26-13)7-16(22)19-12-8-11(18)14(24-2)9-15(12)25-3/h4-6,8-9H,7H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyZRIDHXPOEIBOQK-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.08
Rot. Bonds7

About N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide

N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide (PubChem CID 4216344) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
PubChem CID4216344
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC NameN-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)CC(C)=NNC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C17H18ClN3O5/c1-10(20-21-17(23)13-5-4-6-26-13)7-16(22)19-12-8-11(18)14(24-2)9-15(12)25-3/h4-6,8-9H,7H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyZRIDHXPOEIBOQK-UHFFFAOYSA-N
XLogP3.08
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 5344897
N-[[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4307620
N-[(Z)-[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 6369739
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904419
N-[[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 3101336
(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide
CID 45034145
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 51310881
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3-phenylpropanamide
CID 2220274
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 760187
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide (CID 4216344) is N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide is COc1cc(OC)c(NC(=O)CC(C)=NNC(=O)c2ccco2)cc1Cl.
What is the InChIKey of N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
The InChIKey is ZRIDHXPOEIBOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-10(20-21-17(23)13-5-4-6-26-13)7-16(22)19-12-8-11(18)14(24-2)9-15(12)25-3/h4-6,8-9H,7H2,1-3H3,(H,19,22)(H,21,23).
What are the key properties of N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide?
N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide has a molecular weight of 379.80 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 4216344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).