N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide

C12H13BrN2O3 — CID 78911973

IUPACN-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NCC(N)=O
InChIInChI=1S/C12H13BrN2O3/c1-18-10-4-3-9(13)6-8(10)2-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyQNUDPVFHYQIUNX-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.07
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide

N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 78911973) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
PubChem CID78911973
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC NameN-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NCC(N)=O
InChIInChI=1S/C12H13BrN2O3/c1-18-10-4-3-9(13)6-8(10)2-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyQNUDPVFHYQIUNX-UHFFFAOYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.07
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
CID 74526798
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (CID 78911973) is N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NCC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is QNUDPVFHYQIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-18-10-4-3-9(13)6-8(10)2-5-12(17)15-7-11(14)16/h2-6H,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 313.15 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78911973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).