N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide

C27H28N4O4 — CID 94863602

IUPACN-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1C
InChIInChI=1S/C27H28N4O4/c1-18-9-12-23(15-19(18)2)30-26(33)27(34)31-28-16-21-10-13-24(14-11-21)35-17-25(32)29-20(3)22-7-5-4-6-8-22/h4-16,20H,17H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)/b28-16-/t20-/m1/s1
InChIKeyKWMDDQFUGCMLSG-URWSDTSISA-N
MW472.55 g/mol
LogP3.65
Rot. Bonds8

About N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide

N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94863602) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94863602
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1C
InChIInChI=1S/C27H28N4O4/c1-18-9-12-23(15-19(18)2)30-26(33)27(34)31-28-16-21-10-13-24(14-11-21)35-17-25(32)29-20(3)22-7-5-4-6-8-22/h4-16,20H,17H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)/b28-16-/t20-/m1/s1
InChIKeyKWMDDQFUGCMLSG-URWSDTSISA-N
XLogP3.65
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.65
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-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 3413827
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5014436
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
N-(2-bromophenyl)-N'-[(Z)-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 6072071
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268283
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126174239
N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161750
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863538
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide (CID 94863602) is N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is KWMDDQFUGCMLSG-URWSDTSISA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-9-12-23(15-19(18)2)30-26(33)27(34)31-28-16-21-10-13-24(14-11-21)35-17-25(32)29-20(3)22-7-5-4-6-8-22/h4-16,20H,17H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)/b28-16-/t20-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 472.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94863602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).