(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide

C18H23N3O3 — CID 35362287

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H23N3O3/c1-5-21(12-15(22)20-18(2,3)4)17(23)11-10-16-19-13-8-6-7-9-14(13)24-16/h6-11H,5,12H2,1-4H3,(H,20,22)/b11-10+
InChIKeyHASPOZQYIQLRJN-ZHACJKMWSA-N
MW329.40 g/mol
LogP2.60
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 35362287) 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-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID35362287
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H23N3O3/c1-5-21(12-15(22)20-18(2,3)4)17(23)11-10-16-19-13-8-6-7-9-14(13)24-16/h6-11H,5,12H2,1-4H3,(H,20,22)/b11-10+
InChIKeyHASPOZQYIQLRJN-ZHACJKMWSA-N
XLogP2.60
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.60
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

3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692284
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 35362287) is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is HASPOZQYIQLRJN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-21(12-15(22)20-18(2,3)4)17(23)11-10-16-19-13-8-6-7-9-14(13)24-16/h6-11H,5,12H2,1-4H3,(H,20,22)/b11-10+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 2.60, 5 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-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 35362287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).