2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate

C20H20N3O5- — CID 8897754

IUPAC2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1C(=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-3-28-17-10-9-14(11-16(17)20(26)27)12-21-23-19(25)18(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-12-/t13-/m1/s1
InChIKeyXPGHGNXCYWLLNX-MUBJSKCLSA-M
MW382.40 g/mol
LogP0.78
Rot. Bonds7

About 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate

2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 8897754) has the molecular formula C20H20N3O5- and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID8897754
Molecular FormulaC20H20N3O5-
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1C(=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-3-28-17-10-9-14(11-16(17)20(26)27)12-21-23-19(25)18(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-12-/t13-/m1/s1
InChIKeyXPGHGNXCYWLLNX-MUBJSKCLSA-M
XLogP0.78
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
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)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931482
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8931487
N'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900767
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900503
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 40977454

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate (CID 8897754) is 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate is CCOc1ccc(/C=N\NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1C(=O)[O-].
What is the InChIKey of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is XPGHGNXCYWLLNX-MUBJSKCLSA-M. The full InChI is InChI=1S/C20H21N3O5/c1-3-28-17-10-9-14(11-16(17)20(26)27)12-21-23-19(25)18(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-12-/t13-/m1/s1.
What are the key properties of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 382.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8897754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).