N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

C28H30N4O6 — CID 40977454

IUPACN'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C28H30N4O6/c1-4-37-25-15-20(17-29-32-28(35)27(34)30-19(2)21-9-6-5-7-10-21)13-14-24(25)38-18-26(33)31-22-11-8-12-23(16-22)36-3/h5-17,19H,4,18H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-17-/t19-/m1/s1
InChIKeyALTAAWPTEUGZAJ-KIOJSIHTSA-N
MW518.57 g/mol
LogP3.44
Rot. Bonds11

About N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (PubChem CID 40977454) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
PubChem CID40977454
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C28H30N4O6/c1-4-37-25-15-20(17-29-32-28(35)27(34)30-19(2)21-9-6-5-7-10-21)13-14-24(25)38-18-26(33)31-22-11-8-12-23(16-22)36-3/h5-17,19H,4,18H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-17-/t19-/m1/s1
InChIKeyALTAAWPTEUGZAJ-KIOJSIHTSA-N
XLogP3.44
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N-(2-fluorophenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126265377
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N-[(Z)-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126020010
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126257726
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (CID 40977454) is N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The InChIKey is ALTAAWPTEUGZAJ-KIOJSIHTSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-4-37-25-15-20(17-29-32-28(35)27(34)30-19(2)21-9-6-5-7-10-21)13-14-24(25)38-18-26(33)31-22-11-8-12-23(16-22)36-3/h5-17,19H,4,18H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-17-/t19-/m1/s1.
What are the key properties of N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide has a molecular weight of 518.57 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 40977454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).