(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide

C18H23N3O3 — CID 95738709

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
SMILESC[C@@H]1CN(CCNC(=O)/C=C/c2nc3ccccc3o2)C[C@@H](C)O1
InChIInChI=1S/C18H23N3O3/c1-13-11-21(12-14(2)23-13)10-9-19-17(22)7-8-18-20-15-5-3-4-6-16(15)24-18/h3-8,13-14H,9-12H2,1-2H3,(H,19,22)/b8-7+/t13-,14-/m1/s1
InChIKeyJBNAGASRJXEDCN-GODNBWANSA-N
MW329.40 g/mol
LogP2.07
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide (PubChem CID 95738709) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
PubChem CID95738709
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
SMILESC[C@@H]1CN(CCNC(=O)/C=C/c2nc3ccccc3o2)C[C@@H](C)O1
InChIInChI=1S/C18H23N3O3/c1-13-11-21(12-14(2)23-13)10-9-19-17(22)7-8-18-20-15-5-3-4-6-16(15)24-18/h3-8,13-14H,9-12H2,1-2H3,(H,19,22)/b8-7+/t13-,14-/m1/s1
InChIKeyJBNAGASRJXEDCN-GODNBWANSA-N
XLogP2.07
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
CID 39982246
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-methyl-3-morpholin-4-ylpropyl]prop-2-enamide
CID 95981089
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 96567111
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 29329623

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide (CID 95738709) is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide is C[C@@H]1CN(CCNC(=O)/C=C/c2nc3ccccc3o2)C[C@@H](C)O1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide?
The InChIKey is JBNAGASRJXEDCN-GODNBWANSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-11-21(12-14(2)23-13)10-9-19-17(22)7-8-18-20-15-5-3-4-6-16(15)24-18/h3-8,13-14H,9-12H2,1-2H3,(H,19,22)/b8-7+/t13-,14-/m1/s1.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 95738709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).