N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide

C25H28N4O5 — CID 143406449

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1
InChIInChI=1S/C25H28N4O5/c1-27-9-7-23(26)28-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-10-2-11-29/h3-7,9,13-15,20,27H,2,8,10-12,16H2,1H3,(H2,26,28,30)/b9-7-/t20-/m0/s1
InChIKeyLXKVIYNSTGUFGI-XOYLTFLUSA-N
MW464.52 g/mol
LogP2.72
Rot. Bonds8

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 143406449) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID143406449
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1
InChIInChI=1S/C25H28N4O5/c1-27-9-7-23(26)28-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-10-2-11-29/h3-7,9,13-15,20,27H,2,8,10-12,16H2,1H3,(H2,26,28,30)/b9-7-/t20-/m0/s1
InChIKeyLXKVIYNSTGUFGI-XOYLTFLUSA-N
XLogP2.72
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
CID 143406448
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
CID 143406466
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 143565949
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
6-azaspiro[2.5]octan-6-yl-[4-(oxolan-3-yloxy)phenyl]methanone
CID 136538070
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
CID 143565966
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid
CID 67315157
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-(oxolan-3-yloxy)benzamide
CID 143391831
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
CID 143391758
CID 143211963
CID 143211963
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide
CID 143566083

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 143406449) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is LXKVIYNSTGUFGI-XOYLTFLUSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-27-9-7-23(26)28-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-10-2-11-29/h3-7,9,13-15,20,27H,2,8,10-12,16H2,1H3,(H2,26,28,30)/b9-7-/t20-/m0/s1.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 464.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 143406449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).