(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide

C18H23BrN2O2 — CID 6072732

IUPAC(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide
SMILESCC(=O)N/C(=C/c1ccccc1Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H23BrN2O2/c1-13(22)20-17(12-14-8-6-7-11-16(14)19)18(23)21-15-9-4-2-3-5-10-15/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,22)(H,21,23)/b17-12+
InChIKeyJKZHNYOJLKFHCP-SFQUDFHCSA-N
MW379.30 g/mol
LogP3.77
Rot. Bonds4

About (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide

(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide (PubChem CID 6072732) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide
PubChem CID6072732
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide
SMILESCC(=O)N/C(=C/c1ccccc1Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H23BrN2O2/c1-13(22)20-17(12-14-8-6-7-11-16(14)19)18(23)21-15-9-4-2-3-5-10-15/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,22)(H,21,23)/b17-12+
InChIKeyJKZHNYOJLKFHCP-SFQUDFHCSA-N
XLogP3.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.77
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)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide?
The IUPAC name of (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide (CID 6072732) is (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide.
What is the SMILES notation for (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide?
The canonical SMILES for (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide is CC(=O)N/C(=C/c1ccccc1Br)C(=O)NC1CCCCCC1.
What is the InChIKey of (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide?
The InChIKey is JKZHNYOJLKFHCP-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-13(22)20-17(12-14-8-6-7-11-16(14)19)18(23)21-15-9-4-2-3-5-10-15/h6-8,11-12,15H,2-5,9-10H2,1H3,(H,20,22)(H,21,23)/b17-12+.
What are the key properties of (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide?
(E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide has a molecular weight of 379.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(2-bromophenyl)-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 6072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).