[(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'}

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Related Compounds

[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
CID 178029392
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone
CID 142532081
[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate
CID 142041099
ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 95313235
[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 143920445
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetic acid
CID 43586380
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 106113073

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).