(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide

C20H20N2O3 — CID 95778124

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
SMILESC[C@@H](O)CN(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O3/c1-15(23)13-22(14-16-7-3-2-4-8-16)20(24)12-11-19-21-17-9-5-6-10-18(17)25-19/h2-12,15,23H,13-14H2,1H3/b12-11+/t15-/m1/s1
InChIKeyYTNCRXBYEPLHHX-AYJWMTRPSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds6

About (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide (PubChem CID 95778124) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
PubChem CID95778124
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
SMILESC[C@@H](O)CN(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O3/c1-15(23)13-22(14-16-7-3-2-4-8-16)20(24)12-11-19-21-17-9-5-6-10-18(17)25-19/h2-12,15,23H,13-14H2,1H3/b12-11+/t15-/m1/s1
InChIKeyYTNCRXBYEPLHHX-AYJWMTRPSA-N
XLogP3.25
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
CID 17437615
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303832
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 35362287
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 38224728

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide (CID 95778124) is (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide is C[C@@H](O)CN(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide?
The InChIKey is YTNCRXBYEPLHHX-AYJWMTRPSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15(23)13-22(14-16-7-3-2-4-8-16)20(24)12-11-19-21-17-9-5-6-10-18(17)25-19/h2-12,15,23H,13-14H2,1H3/b12-11+/t15-/m1/s1.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 95778124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).