(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide

C15H15BrN4O — CID 47026828

IUPAC(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCCNc1cnccn1
InChIInChI=1S/C15H15BrN4O/c16-13-4-1-12(2-5-13)3-6-15(21)20-10-9-19-14-11-17-7-8-18-14/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/b6-3+
InChIKeyVAPCMPJGQDKRHE-ZZXKWVIFSA-N
MW347.22 g/mol
LogP2.48
Rot. Bonds6

About (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide (PubChem CID 47026828) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide
PubChem CID47026828
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCCNc1cnccn1
InChIInChI=1S/C15H15BrN4O/c16-13-4-1-12(2-5-13)3-6-15(21)20-10-9-19-14-11-17-7-8-18-14/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/b6-3+
InChIKeyVAPCMPJGQDKRHE-ZZXKWVIFSA-N
XLogP2.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-fluorophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide
CID 94100089
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
N-[2-(4-bromophenoxy)ethyl]pyrazin-2-amine
CID 133276769
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(2R)-2-amino-N-[2-(pyrazin-2-ylamino)ethyl]propanamide;dihydrochloride
CID 119851731
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide (CID 47026828) is (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NCCNc1cnccn1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is VAPCMPJGQDKRHE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-13-4-1-12(2-5-13)3-6-15(21)20-10-9-19-14-11-17-7-8-18-14/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 347.22 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[2-(pyrazin-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 47026828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).