2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide

C24H28N4O4 — CID 94832596

IUPAC2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)N2CCCCCC2)cc1)NCc1ccccc1
InChIInChI=1S/C24H28N4O4/c29-22(25-16-19-8-4-3-5-9-19)18-32-21-12-10-20(11-13-21)17-26-27-23(30)24(31)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16,18H2,(H,25,29)(H,27,30)/b26-17-
InChIKeyRHVGHLCCCPHGTH-ONUIUJJFSA-N
MW436.51 g/mol
LogP2.23
Rot. Bonds7

About 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide (PubChem CID 94832596) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide
PubChem CID94832596
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)N2CCCCCC2)cc1)NCc1ccccc1
InChIInChI=1S/C24H28N4O4/c29-22(25-16-19-8-4-3-5-9-19)18-32-21-12-10-20(11-13-21)17-26-27-23(30)24(31)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16,18H2,(H,25,29)(H,27,30)/b26-17-
InChIKeyRHVGHLCCCPHGTH-ONUIUJJFSA-N
XLogP2.23
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-benzyl-N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832350
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-tert-butyloxamide
CID 94832283
N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 94832530
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
N-[(4-methoxyphenyl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3102338
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832352
N-benzyl-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174356
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
N-benzyl-N'-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3488910
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832235
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94863537

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide (CID 94832596) is 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)N2CCCCCC2)cc1)NCc1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide?
The InChIKey is RHVGHLCCCPHGTH-ONUIUJJFSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-22(25-16-19-8-4-3-5-9-19)18-32-21-12-10-20(11-13-21)17-26-27-23(30)24(31)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16,18H2,(H,25,29)(H,27,30)/b26-17-.
What are the key properties of 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide has a molecular weight of 436.51 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 94832596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).