(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide

C16H20BrNO — CID 844356

IUPAC(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1
InChIInChI=1S/C16H20BrNO/c17-14-10-7-13(8-11-14)9-12-16(19)18-15-5-3-1-2-4-6-15/h7-12,15H,1-6H2,(H,18,19)/b12-9+
InChIKeyKZGFTHLEXQOXDA-FMIVXFBMSA-N
MW322.25 g/mol
LogP4.30
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide

(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide (PubChem CID 844356) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide
PubChem CID844356
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1
InChIInChI=1S/C16H20BrNO/c17-14-10-7-13(8-11-14)9-12-16(19)18-15-5-3-1-2-4-6-15/h7-12,15H,1-6H2,(H,18,19)/b12-9+
InChIKeyKZGFTHLEXQOXDA-FMIVXFBMSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-N-cycloheptylprop-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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide (CID 844356) is (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide?
The InChIKey is KZGFTHLEXQOXDA-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-14-10-7-13(8-11-14)9-12-16(19)18-15-5-3-1-2-4-6-15/h7-12,15H,1-6H2,(H,18,19)/b12-9+.
What are the key properties of (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide has a molecular weight of 322.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 844356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).