N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide

C23H29N3O4 — CID 8902430

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H29N3O4/c1-5-17(4)25-22(27)23(28)26-24-14-19-11-12-20(21(13-19)29-6-2)30-15-18-9-7-16(3)8-10-18/h7-14,17H,5-6,15H2,1-4H3,(H,25,27)(H,26,28)/b24-14-/t17-/m0/s1
InChIKeyJJMWSNMZSJIGTN-PDESAOGPSA-N
MW411.50 g/mol
LogP3.34
Rot. Bonds9

About N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide (PubChem CID 8902430) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
PubChem CID8902430
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H29N3O4/c1-5-17(4)25-22(27)23(28)26-24-14-19-11-12-20(21(13-19)29-6-2)30-15-18-9-7-16(3)8-10-18/h7-14,17H,5-6,15H2,1-4H3,(H,25,27)(H,26,28)/b24-14-/t17-/m0/s1
InChIKeyJJMWSNMZSJIGTN-PDESAOGPSA-N
XLogP3.34
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[(2R)-butan-2-yl]-N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxamide
CID 8931863
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8902393
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932041
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 8902389
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159676

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide (CID 8902430) is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The InChIKey is JJMWSNMZSJIGTN-PDESAOGPSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-17(4)25-22(27)23(28)26-24-14-19-11-12-20(21(13-19)29-6-2)30-15-18-9-7-16(3)8-10-18/h7-14,17H,5-6,15H2,1-4H3,(H,25,27)(H,26,28)/b24-14-/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide has a molecular weight of 411.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 8902430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).