(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide

C12H14N2O3 — CID 102120287

IUPAC(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccc(COCC(N)=O)c1
InChIInChI=1S/C12H14N2O3/c13-11(15)5-4-9-2-1-3-10(6-9)7-17-8-12(14)16/h1-6H,7-8H2,(H2,13,15)(H2,14,16)/b5-4+
InChIKeyRLHLXSOYIQSFMM-SNAWJCMRSA-N
MW234.25 g/mol
LogP0.19
Rot. Bonds6

About (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide

(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide (PubChem CID 102120287) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide
PubChem CID102120287
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccc(COCC(N)=O)c1
InChIInChI=1S/C12H14N2O3/c13-11(15)5-4-9-2-1-3-10(6-9)7-17-8-12(14)16/h1-6H,7-8H2,(H2,13,15)(H2,14,16)/b5-4+
InChIKeyRLHLXSOYIQSFMM-SNAWJCMRSA-N
XLogP0.19
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
(Z)-3-(3-ethenylphenyl)prop-2-enamide
CID 55267303
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(Z)-3-(3-iodophenyl)prop-2-enamide
CID 131504945
(E)-4-phenyl-1-phenylmethoxybut-3-en-2-one
CID 134965413
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
2-[3-[(E)-2-phenylethenyl]phenyl]acetamide
CID 69082442

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide (CID 102120287) is (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide is NC(=O)/C=C/c1cccc(COCC(N)=O)c1.
What is the InChIKey of (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is RLHLXSOYIQSFMM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-11(15)5-4-9-2-1-3-10(6-9)7-17-8-12(14)16/h1-6H,7-8H2,(H2,13,15)(H2,14,16)/b5-4+.
What are the key properties of (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide?
(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 234.25 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 102120287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).