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

C20H21ClN4O5 — CID 3302269

IUPACN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H21ClN4O5/c1-12(10-18(26)22-15-11-13(21)8-9-17(15)30-3)24-25-20(28)19(27)23-14-6-4-5-7-16(14)29-2/h4-9,11H,10H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyUVYQYLDDKBROPX-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.82
Rot. Bonds7

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

N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide (PubChem CID 3302269) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
PubChem CID3302269
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC NameN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H21ClN4O5/c1-12(10-18(26)22-15-11-13(21)8-9-17(15)30-3)24-25-20(28)19(27)23-14-6-4-5-7-16(14)29-2/h4-9,11H,10H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyUVYQYLDDKBROPX-UHFFFAOYSA-N
XLogP2.82
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 4085069
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
(3E)-N-(5-chloro-2-methoxyphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 17384502
N-(2-methoxyphenyl)-N'-[(E)-[4-oxo-4-(2-propan-2-ylanilino)butan-2-ylidene]amino]oxamide
CID 17385859
N'-(5-chloro-2-methoxyphenyl)-N-(2-phenoxyphenyl)oxamide
CID 108987184
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 9029907
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333
N'-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5334540
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide?
The IUPAC name of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide (CID 3302269) is N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide?
The canonical SMILES for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide is COc1ccc(Cl)cc1NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1OC.
What is the InChIKey of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide?
The InChIKey is UVYQYLDDKBROPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-12(10-18(26)22-15-11-13(21)8-9-17(15)30-3)24-25-20(28)19(27)23-14-6-4-5-7-16(14)29-2/h4-9,11H,10H2,1-3H3,(H,22,26)(H,23,27)(H,25,28).
What are the key properties of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide?
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide has a molecular weight of 432.86 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide is sourced from PubChem (CID 3302269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).