N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C23H28N4O5 — CID 126265726

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H28N4O5/c1-4-16(3)25-22(29)23(30)27-24-14-17-6-10-20(11-7-17)32-15-21(28)26-18-8-12-19(13-9-18)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-14-/t16-/m0/s1
InChIKeyAPRXMUXCJFDJOL-SGMWPGOQSA-N
MW440.50 g/mol
LogP2.47
Rot. Bonds10

About N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126265726) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126265726
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H28N4O5/c1-4-16(3)25-22(29)23(30)27-24-14-17-6-10-20(11-7-17)32-15-21(28)26-18-8-12-19(13-9-18)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-14-/t16-/m0/s1
InChIKeyAPRXMUXCJFDJOL-SGMWPGOQSA-N
XLogP2.47
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.47
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-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271549
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264504
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126254149
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126270318
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126179579
N-tert-butyl-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832282
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-methylpropanamide
CID 94833201
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126256887
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126277729

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126265726) is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc2)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is APRXMUXCJFDJOL-SGMWPGOQSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-16(3)25-22(29)23(30)27-24-14-17-6-10-20(11-7-17)32-15-21(28)26-18-8-12-19(13-9-18)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/b24-14-/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 440.50 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126265726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).