N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C21H23FN4O4 — CID 126264504

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-5-4-6-18(11-15)30-13-19(27)25-17-9-7-16(22)8-10-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyUMHHOLNRJQPNAF-IIHGDPFSSA-N
MW414.44 g/mol
LogP2.21
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126264504) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126264504
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-5-4-6-18(11-15)30-13-19(27)25-17-9-7-16(22)8-10-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyUMHHOLNRJQPNAF-IIHGDPFSSA-N
XLogP2.21
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126270318
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126277729
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126265726
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266822
N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126174676
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271549
N-(4-fluorophenyl)-2-[3-[(E)-hydroxyiminomethyl]phenoxy]acetamide
CID 124551098
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 126165869
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260706
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126262038

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126264504) is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is UMHHOLNRJQPNAF-IIHGDPFSSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-5-4-6-18(11-15)30-13-19(27)25-17-9-7-16(22)8-10-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 414.44 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126264504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).