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

C25H30N4O5 — CID 143406448

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1.[H][H]
InChIInChI=1S/C25H28N4O5.H2/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);1H/b9-7-;/t20-;/m0./s1
InChIKeySSDMEZNKRMGIFF-MCXUMPILSA-N
MW466.54 g/mol
LogP2.97
Rot. Bonds8

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

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen (PubChem CID 143406448) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 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 hydrogen.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
PubChem CID143406448
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1.[H][H]
InChIInChI=1S/C25H28N4O5.H2/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);1H/b9-7-;/t20-;/m0./s1
InChIKeySSDMEZNKRMGIFF-MCXUMPILSA-N
XLogP2.97
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.97
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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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;molecular hydrogen?
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;molecular hydrogen (CID 143406448) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCOC2)c1.[H][H].
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;molecular hydrogen?
The InChIKey is SSDMEZNKRMGIFF-MCXUMPILSA-N. The full InChI is InChI=1S/C25H28N4O5.H2/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);1H/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;molecular hydrogen?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen has a molecular weight of 466.54 g/mol, XLogP of 2.97, 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;molecular hydrogen is sourced from PubChem (CID 143406448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).