(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide

C22H26N2O4 — CID 36679091

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OCC(N)=O
InChIInChI=1S/C22H26N2O4/c1-22(2,3)16-7-9-17(10-8-16)24-21(26)12-6-15-5-11-18(19(13-15)27-4)28-14-20(23)25/h5-13H,14H2,1-4H3,(H2,23,25)(H,24,26)/b12-6+
InChIKeyBMPSEXVLFRJFNX-WUXMJOGZSA-N
MW382.46 g/mol
LogP3.51
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide (PubChem CID 36679091) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
PubChem CID36679091
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OCC(N)=O
InChIInChI=1S/C22H26N2O4/c1-22(2,3)16-7-9-17(10-8-16)24-21(26)12-6-15-5-11-18(19(13-15)27-4)28-14-20(23)25/h5-13H,14H2,1-4H3,(H2,23,25)(H,24,26)/b12-6+
InChIKeyBMPSEXVLFRJFNX-WUXMJOGZSA-N
XLogP3.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 9490512
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 34733409
(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide (CID 36679091) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide?
The InChIKey is BMPSEXVLFRJFNX-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)16-7-9-17(10-8-16)24-21(26)12-6-15-5-11-18(19(13-15)27-4)28-14-20(23)25/h5-13H,14H2,1-4H3,(H2,23,25)(H,24,26)/b12-6+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide is sourced from PubChem (CID 36679091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).