5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one

C21H29N3O4 — CID 138670582

IUPAC5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one
SMILESCNC(CO)COCCN(CCO)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C21H29N3O4/c1-22-19(15-26)16-28-13-11-24(10-12-25)20-7-4-17(5-8-20)2-3-18-6-9-21(27)23-14-18/h2-9,14,19,22,25-26H,10-13,15-16H2,1H3,(H,23,27)/b3-2+
InChIKeyANLBHXADGVSBPY-NSCUHMNNSA-N
MW387.48 g/mol
LogP0.94
Rot. Bonds12

About 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one

5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one (PubChem CID 138670582) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one
PubChem CID138670582
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one
SMILESCNC(CO)COCCN(CCO)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C21H29N3O4/c1-22-19(15-26)16-28-13-11-24(10-12-25)20-7-4-17(5-8-20)2-3-18-6-9-21(27)23-14-18/h2-9,14,19,22,25-26H,10-13,15-16H2,1H3,(H,23,27)/b3-2+
InChIKeyANLBHXADGVSBPY-NSCUHMNNSA-N
XLogP0.94
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one
CID 121278362
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
5-(3-hydroxyprop-1-enyl)-1H-pyridin-2-one
CID 169454229
N-(1-hydroxy-3-methoxypropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 106197387
N-(1-hydroxy-4-methoxybutan-2-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114211336
4-[butyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]amino]benzaldehyde
CID 87586742
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
CID 54137159
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
CID 53467285

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one (CID 138670582) is 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one is CNC(CO)COCCN(CCO)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one?
The InChIKey is ANLBHXADGVSBPY-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22-19(15-26)16-28-13-11-24(10-12-25)20-7-4-17(5-8-20)2-3-18-6-9-21(27)23-14-18/h2-9,14,19,22,25-26H,10-13,15-16H2,1H3,(H,23,27)/b3-2+.
What are the key properties of 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one?
5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one has a molecular weight of 387.48 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[2-hydroxyethyl-[2-[3-hydroxy-2-(methylamino)propoxy]ethyl]amino]phenyl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 138670582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).