N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C16H20N4O5 — CID 8990330

IUPACN'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESNC(=O)COc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C16H20N4O5/c17-14(21)10-25-12-4-1-3-11(7-12)8-19-20-16(23)15(22)18-9-13-5-2-6-24-13/h1,3-4,7-8,13H,2,5-6,9-10H2,(H2,17,21)(H,18,22)(H,20,23)/b19-8-/t13-/m0/s1
InChIKeyNTXFJINASOUARC-YPPWBJDHSA-N
MW348.36 g/mol
LogP-0.70
Rot. Bonds7

About N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 8990330) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID8990330
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC NameN'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESNC(=O)COc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C16H20N4O5/c17-14(21)10-25-12-4-1-3-11(7-12)8-19-20-16(23)15(22)18-9-13-5-2-6-24-13/h1,3-4,7-8,13H,2,5-6,9-10H2,(H2,17,21)(H,18,22)(H,20,23)/b19-8-/t13-/m0/s1
InChIKeyNTXFJINASOUARC-YPPWBJDHSA-N
XLogP-0.70
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.70
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)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126259118
N'-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274195
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8930313
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-benzyloxamide
CID 8990324
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propyloxamide
CID 8990323
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990322
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 8990330) is N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is NC(=O)COc1cccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is NTXFJINASOUARC-YPPWBJDHSA-N. The full InChI is InChI=1S/C16H20N4O5/c17-14(21)10-25-12-4-1-3-11(7-12)8-19-20-16(23)15(22)18-9-13-5-2-6-24-13/h1,3-4,7-8,13H,2,5-6,9-10H2,(H2,17,21)(H,18,22)(H,20,23)/b19-8-/t13-/m0/s1.
What are the key properties of N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 348.36 g/mol, XLogP of -0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 8990330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).