[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate

C16H26N2O2 — CID 143632095

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C16H26N2O2/c1-5-8-14(6-2)13-20-16(19)18-11-7-9-15(10-12-18)17(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3/b14-8+
InChIKeySLOKZJHGSJKIFB-RIYZIHGNSA-N
MW278.40 g/mol
LogP2.84
Rot. Bonds5

About [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate (PubChem CID 143632095) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate
PubChem CID143632095
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C16H26N2O2/c1-5-8-14(6-2)13-20-16(19)18-11-7-9-15(10-12-18)17(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3/b14-8+
InChIKeySLOKZJHGSJKIFB-RIYZIHGNSA-N
XLogP2.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate 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 [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate (CID 143632095) is [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate is C=C/C=C(\C=C)COC(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate?
The InChIKey is SLOKZJHGSJKIFB-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-8-14(6-2)13-20-16(19)18-11-7-9-15(10-12-18)17(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3/b14-8+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate is sourced from PubChem (CID 143632095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).