N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide

C27H28N4O5 — CID 94863538

IUPACN-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O5/c1-19(22-6-4-3-5-7-22)30-25(32)18-36-24-14-10-21(11-15-24)17-29-31-27(34)26(33)28-16-20-8-12-23(35-2)13-9-20/h3-15,17,19H,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-17-/t19-/m0/s1
InChIKeyUPSTWPMLMBAPFW-FBZXEHFWSA-N
MW488.54 g/mol
LogP2.72
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide

N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94863538) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94863538
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O5/c1-19(22-6-4-3-5-7-22)30-25(32)18-36-24-14-10-21(11-15-24)17-29-31-27(34)26(33)28-16-20-8-12-23(35-2)13-9-20/h3-15,17,19H,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-17-/t19-/m0/s1
InChIKeyUPSTWPMLMBAPFW-FBZXEHFWSA-N
XLogP2.72
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.72
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'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94832376
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126259031
N-benzyl-N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832350
N-(2-bromophenyl)-N'-[(Z)-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 6072071
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863602
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94863537
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126267861
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 135821327
N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 3413827

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide (CID 94863538) is N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is UPSTWPMLMBAPFW-FBZXEHFWSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-19(22-6-4-3-5-7-22)30-25(32)18-36-24-14-10-21(11-15-24)17-29-31-27(34)26(33)28-16-20-8-12-23(35-2)13-9-20/h3-15,17,19H,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-17-/t19-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide?
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 488.54 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).