N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide

C23H27ClN4O6 — CID 4203158

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide
SMILESCOc1ccc(CCNC(=O)CC(C)=NNC(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1
InChIInChI=1S/C23H27ClN4O6/c1-14(11-21(29)25-10-9-15-5-7-16(32-2)8-6-15)27-28-23(31)22(30)26-18-13-19(33-3)17(24)12-20(18)34-4/h5-8,12-13H,9-11H2,1-4H3,(H,25,29)(H,26,30)(H,28,31)
InChIKeyMTFAZVUJWIWGLU-UHFFFAOYSA-N
MW490.94 g/mol
LogP2.55
Rot. Bonds10

About N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide

N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 4203158) has the molecular formula C23H27ClN4O6 and a molecular weight of 490.94 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID4203158
Molecular FormulaC23H27ClN4O6
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide
SMILESCOc1ccc(CCNC(=O)CC(C)=NNC(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1
InChIInChI=1S/C23H27ClN4O6/c1-14(11-21(29)25-10-9-15-5-7-16(32-2)8-6-15)27-28-23(31)22(30)26-18-13-19(33-3)17(24)12-20(18)34-4/h5-8,12-13H,9-11H2,1-4H3,(H,25,29)(H,26,30)(H,28,31)
InChIKeyMTFAZVUJWIWGLU-UHFFFAOYSA-N
XLogP2.55
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 44998127
N'-(2-chloro-5-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 121478703
N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 4585260
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide
CID 45034145
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 8501521
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 2213433
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 4085069
N'-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585293

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide (CID 4203158) is N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide is COc1ccc(CCNC(=O)CC(C)=NNC(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is MTFAZVUJWIWGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O6/c1-14(11-21(29)25-10-9-15-5-7-16(32-2)8-6-15)27-28-23(31)22(30)26-18-13-19(33-3)17(24)12-20(18)34-4/h5-8,12-13H,9-11H2,1-4H3,(H,25,29)(H,26,30)(H,28,31).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide has a molecular weight of 490.94 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 4203158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).