N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide

C16H21ClN4O4 — CID 6183371

IUPACN'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H21ClN4O4/c1-10-4-5-12(17)9-13(10)19-14(22)8-11(2)20-21-16(24)15(23)18-6-7-25-3/h4-5,9H,6-8H2,1-3H3,(H,18,23)(H,19,22)(H,21,24)/b20-11-
InChIKeyYCHVDTJJGMAWEV-JAIQZWGSSA-N
MW368.82 g/mol
LogP1.23
Rot. Bonds7

About N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide

N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide (PubChem CID 6183371) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
PubChem CID6183371
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC NameN'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H21ClN4O4/c1-10-4-5-12(17)9-13(10)19-14(22)8-11(2)20-21-16(24)15(23)18-6-7-25-3/h4-5,9H,6-8H2,1-3H3,(H,18,23)(H,19,22)(H,21,24)/b20-11-
InChIKeyYCHVDTJJGMAWEV-JAIQZWGSSA-N
XLogP1.23
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46501561
N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 46501572
N-(5-chloro-2-methylphenyl)-N'-[(Z)-hexan-2-ylideneamino]oxamide
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N,N'-bis(5-chloro-2-methylphenyl)propanediamide
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N-(5-chloro-2-methylphenyl)-2-(2-methoxyethoxy)acetamide
CID 103606661
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
N'-(5-chloro-2-hydroxyphenyl)-N-(2-methoxyethyl)oxamide
CID 108504969
2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)acetamide
CID 54819230
(3E)-N-(5-chloro-2-methoxyphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 17384502
N'-(5-chloro-2-methylphenyl)-N-(2-ethoxyethyl)propanediamide
CID 131904454
N'-(2,4-dichlorophenyl)-N-(2-methoxyethyl)propanediamide
CID 108943222
N-(5-chloro-2-methylphenyl)-3-(3-methoxypropylamino)propanamide
CID 109015588

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide (CID 6183371) is N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The InChIKey is YCHVDTJJGMAWEV-JAIQZWGSSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-10-4-5-12(17)9-13(10)19-14(22)8-11(2)20-21-16(24)15(23)18-6-7-25-3/h4-5,9H,6-8H2,1-3H3,(H,18,23)(H,19,22)(H,21,24)/b20-11-.
What are the key properties of N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide has a molecular weight of 368.82 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 6183371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).