(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide

C20H19N3O5 — CID 9490512

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3oc(C)nc3c2)ccc1OCC(N)=O
InChIInChI=1S/C20H19N3O5/c1-12-22-15-10-14(5-7-16(15)28-12)23-20(25)8-4-13-3-6-17(18(9-13)26-2)27-11-19(21)24/h3-10H,11H2,1-2H3,(H2,21,24)(H,23,25)/b8-4+
InChIKeySRCSCGUFQFFHSZ-XBXARRHUSA-N
MW381.39 g/mol
LogP2.66
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 9490512) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID9490512
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3oc(C)nc3c2)ccc1OCC(N)=O
InChIInChI=1S/C20H19N3O5/c1-12-22-15-10-14(5-7-16(15)28-12)23-20(25)8-4-13-3-6-17(18(9-13)26-2)27-11-19(21)24/h3-10H,11H2,1-2H3,(H2,21,24)(H,23,25)/b8-4+
InChIKeySRCSCGUFQFFHSZ-XBXARRHUSA-N
XLogP2.66
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26665909
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
2-(2-methoxyphenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 25466884
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55993818
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 9490512) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3oc(C)nc3c2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is SRCSCGUFQFFHSZ-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-22-15-10-14(5-7-16(15)28-12)23-20(25)8-4-13-3-6-17(18(9-13)26-2)27-11-19(21)24/h3-10H,11H2,1-2H3,(H2,21,24)(H,23,25)/b8-4+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 381.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 9490512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).