2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))

C22H30N4O5Rb2 — CID 58705342

IUPAC2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
SMILESCNC(=O)CCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)/C=C(/C)NC)cc1.[Rb+].[Rb+]
InChIInChI=1S/C22H32N4O5.2Rb/c1-16(23-2)13-19(27)14-17-6-8-18(9-7-17)26-22(30)15-21(29)25-10-12-31-11-4-5-20(28)24-3;;/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H4,23,24,25,26,27,28,29,30);;/q;2*+1/p-2
InChIKeyIMSBBXGAHBMXQI-UHFFFAOYSA-L
MW601.44 g/mol
LogP-3.71
Rot. Bonds14

About 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))

2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)) (PubChem CID 58705342) has the molecular formula C22H30N4O5Rb2 and a molecular weight of 601.44 g/mol. Its IUPAC name is 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)).

Molecular Properties

Compound Name2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
PubChem CID58705342
Molecular FormulaC22H30N4O5Rb2
Molecular Weight601.44 g/mol
Exact Mass600.05
IUPAC Name2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
SMILESCNC(=O)CCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)/C=C(/C)NC)cc1.[Rb+].[Rb+]
InChIInChI=1S/C22H32N4O5.2Rb/c1-16(23-2)13-19(27)14-17-6-8-18(9-7-17)26-22(30)15-21(29)25-10-12-31-11-4-5-20(28)24-3;;/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H4,23,24,25,26,27,28,29,30);;/q;2*+1/p-2
InChIKeyIMSBBXGAHBMXQI-UHFFFAOYSA-L
XLogP-3.71
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.44
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
CID 58705379
4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
CID 160754812
N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
CID 59758240
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447
4-[3-(2-methoxyethoxy)propoxy]-N-methylbutanamide
CID 134579969
4-[(2-ethylanilino)methoxy]-N-methylbutanamide
CID 123929221
4-[3-(benzylamino)propoxy]-N-methylbutanamide
CID 114782847
4-[2-[[4-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]phenyl]methylamino]-2-oxoethoxy]-N-propylbutanamide
CID 59745815
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
3-[[2-[4-[[[2-(3-formamidopropoxy)acetyl]amino]methyl]phenyl]acetyl]amino]-N-methylpropanamide
CID 59745848
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
4-(2-acetylphenoxy)-N-methylbutanamide
CID 63890995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))?
The IUPAC name of 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)) (CID 58705342) is 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)).
What is the SMILES notation for 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))?
The canonical SMILES for 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)) is CNC(=O)CCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)/C=C(/C)NC)cc1.[Rb+].[Rb+].
What is the InChIKey of 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))?
The InChIKey is IMSBBXGAHBMXQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N4O5.2Rb/c1-16(23-2)13-19(27)14-17-6-8-18(9-7-17)26-22(30)15-21(29)25-10-12-31-11-4-5-20(28)24-3;;/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H4,23,24,25,26,27,28,29,30);;/q;2*+1/p-2.
What are the key properties of 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))?
2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)) has a molecular weight of 601.44 g/mol, XLogP of -3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+)) is sourced from PubChem (CID 58705342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).