ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate

C16H26N2O3 — CID 68722247

IUPACethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate
SMILESC=COC(=O)C(C)=C(CCN(C)C)N1CCCCCC1=O
InChIInChI=1S/C16H26N2O3/c1-5-21-16(20)13(2)14(10-12-17(3)4)18-11-8-6-7-9-15(18)19/h5H,1,6-12H2,2-4H3
InChIKeyNTCIDPKKZRUNNY-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.30
Rot. Bonds6

About ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate

ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate (PubChem CID 68722247) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate.

Molecular Properties

Compound Nameethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate
PubChem CID68722247
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nameethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate
SMILESC=COC(=O)C(C)=C(CCN(C)C)N1CCCCCC1=O
InChIInChI=1S/C16H26N2O3/c1-5-21-16(20)13(2)14(10-12-17(3)4)18-11-8-6-7-9-15(18)19/h5H,1,6-12H2,2-4H3
InChIKeyNTCIDPKKZRUNNY-UHFFFAOYSA-N
XLogP2.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate 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 ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate?
The IUPAC name of ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate (CID 68722247) is ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate.
What is the SMILES notation for ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate?
The canonical SMILES for ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate is C=COC(=O)C(C)=C(CCN(C)C)N1CCCCCC1=O.
What is the InChIKey of ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate?
The InChIKey is NTCIDPKKZRUNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-21-16(20)13(2)14(10-12-17(3)4)18-11-8-6-7-9-15(18)19/h5H,1,6-12H2,2-4H3.
What are the key properties of ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate?
ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 5-(dimethylamino)-2-methyl-3-(2-oxoazepan-1-yl)pent-2-enoate is sourced from PubChem (CID 68722247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).