N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C23H27ClN4O4 — CID 126254149

IUPACN-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc2Cl)cc1
InChIInChI=1S/C23H27ClN4O4/c1-4-15(3)26-22(30)23(31)28-25-13-17-8-11-20(19(24)12-17)32-14-21(29)27-18-9-6-16(5-2)7-10-18/h6-13,15H,4-5,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-13-/t15-/m1/s1
InChIKeyFIDVKUXHCBSFOA-FWWWNHOTSA-N
MW458.95 g/mol
LogP3.28
Rot. Bonds9

About N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126254149) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126254149
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC NameN-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc2Cl)cc1
InChIInChI=1S/C23H27ClN4O4/c1-4-15(3)26-22(30)23(31)28-25-13-17-8-11-20(19(24)12-17)32-14-21(29)27-18-9-6-16(5-2)7-10-18/h6-13,15H,4-5,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-13-/t15-/m1/s1
InChIKeyFIDVKUXHCBSFOA-FWWWNHOTSA-N
XLogP3.28
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.28
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-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126262277
N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266403
N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126277766
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N-[(2R)-butan-2-yl]-N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]oxamide
CID 8900411
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271549
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126265726
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165343
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126181916

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126254149) is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc2Cl)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is FIDVKUXHCBSFOA-FWWWNHOTSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-4-15(3)26-22(30)23(31)28-25-13-17-8-11-20(19(24)12-17)32-14-21(29)27-18-9-6-16(5-2)7-10-18/h6-13,15H,4-5,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-13-/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 458.95 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126254149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).