1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol

C18H27NO4 — CID 57000132

IUPAC1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol
SMILESC=CCOC(C(C)O)N(c1ccccc1)C(OCC=C)C(C)O
InChIInChI=1S/C18H27NO4/c1-5-12-22-17(14(3)20)19(16-10-8-7-9-11-16)18(15(4)21)23-13-6-2/h5-11,14-15,17-18,20-21H,1-2,12-13H2,3-4H3
InChIKeyFPXOVHPEDGMAKP-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.31
Rot. Bonds11

About 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol

1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol (PubChem CID 57000132) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol
PubChem CID57000132
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol
SMILESC=CCOC(C(C)O)N(c1ccccc1)C(OCC=C)C(C)O
InChIInChI=1S/C18H27NO4/c1-5-12-22-17(14(3)20)19(16-10-8-7-9-11-16)18(15(4)21)23-13-6-2/h5-11,14-15,17-18,20-21H,1-2,12-13H2,3-4H3
InChIKeyFPXOVHPEDGMAKP-UHFFFAOYSA-N
XLogP2.31
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol (CID 57000132) is 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol is C=CCOC(C(C)O)N(c1ccccc1)C(OCC=C)C(C)O.
What is the InChIKey of 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol?
The InChIKey is FPXOVHPEDGMAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-12-22-17(14(3)20)19(16-10-8-7-9-11-16)18(15(4)21)23-13-6-2/h5-11,14-15,17-18,20-21H,1-2,12-13H2,3-4H3.
What are the key properties of 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol?
1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-(2-hydroxy-1-prop-2-enoxypropyl)anilino)-1-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 57000132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).