(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide

C21H21N3O4 — CID 55865826

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CC#N)Cc2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C21H21N3O4/c1-27-19-13-16(7-9-18(19)28-15-20(23)25)8-10-21(26)24(12-11-22)14-17-5-3-2-4-6-17/h2-10,13H,12,14-15H2,1H3,(H2,23,25)/b10-8+
InChIKeyPWFCTHNPOBTBPI-CSKARUKUSA-N
MW379.42 g/mol
LogP2.12
Rot. Bonds9

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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide (PubChem CID 55865826) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide
PubChem CID55865826
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CC#N)Cc2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C21H21N3O4/c1-27-19-13-16(7-9-18(19)28-15-20(23)25)8-10-21(26)24(12-11-22)14-17-5-3-2-4-6-17/h2-10,13H,12,14-15H2,1H3,(H2,23,25)/b10-8+
InChIKeyPWFCTHNPOBTBPI-CSKARUKUSA-N
XLogP2.12
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2478298
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide (CID 55865826) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(CC#N)Cc2ccccc2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide?
The InChIKey is PWFCTHNPOBTBPI-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-19-13-16(7-9-18(19)28-15-20(23)25)8-10-21(26)24(12-11-22)14-17-5-3-2-4-6-17/h2-10,13H,12,14-15H2,1H3,(H2,23,25)/b10-8+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide has a molecular weight of 379.42 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide is sourced from PubChem (CID 55865826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).