(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide

C15H16BrN3O — CID 115668397

IUPAC(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C15H16BrN3O/c1-11-2-3-12(13(16)10-11)4-5-15(20)19-7-6-14-17-8-9-18-14/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyFPRLAKCVSUTLQP-SNAWJCMRSA-N
MW334.22 g/mol
LogP2.85
Rot. Bonds5

About (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide

(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 115668397) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
PubChem CID115668397
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C15H16BrN3O/c1-11-2-3-12(13(16)10-11)4-5-15(20)19-7-6-14-17-8-9-18-14/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyFPRLAKCVSUTLQP-SNAWJCMRSA-N
XLogP2.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide (CID 115668397) is (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCCc2ncc[nH]2)c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is FPRLAKCVSUTLQP-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-11-2-3-12(13(16)10-11)4-5-15(20)19-7-6-14-17-8-9-18-14/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 334.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 115668397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).