6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate

C20H34N2O4 — CID 176880557

IUPAC6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCOC(=O)/C=C/N(C)C1CCN(C)CC1
InChIInChI=1S/C20H34N2O4/c1-4-9-19(23)25-16-7-5-6-8-17-26-20(24)12-15-22(3)18-10-13-21(2)14-11-18/h4,9,12,15,18H,5-8,10-11,13-14,16-17H2,1-3H3/b9-4+,15-12+
InChIKeyCBZDEWPDUVMAMT-QMZAVZIESA-N
MW366.50 g/mol
LogP2.75
Rot. Bonds11

About 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate

6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate (PubChem CID 176880557) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate.

Molecular Properties

Compound Name6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate
PubChem CID176880557
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCOC(=O)/C=C/N(C)C1CCN(C)CC1
InChIInChI=1S/C20H34N2O4/c1-4-9-19(23)25-16-7-5-6-8-17-26-20(24)12-15-22(3)18-10-13-21(2)14-11-18/h4,9,12,15,18H,5-8,10-11,13-14,16-17H2,1-3H3/b9-4+,15-12+
InChIKeyCBZDEWPDUVMAMT-QMZAVZIESA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (E)-but-2-enoate
CID 5462914
4-[ethyl(methyl)amino]butyl (E)-but-2-enoate
CID 87067638
bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
CID 66681293
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
CID 176880631
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
9-trichlorosilylnonyl but-2-enoate
CID 174105776
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
8-trichlorosilyloctyl but-2-enoate
CID 174105922

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate?
The IUPAC name of 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate (CID 176880557) is 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate.
What is the SMILES notation for 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate?
The canonical SMILES for 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCCOC(=O)/C=C/N(C)C1CCN(C)CC1.
What is the InChIKey of 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate?
The InChIKey is CBZDEWPDUVMAMT-QMZAVZIESA-N. The full InChI is InChI=1S/C20H34N2O4/c1-4-9-19(23)25-16-7-5-6-8-17-26-20(24)12-15-22(3)18-10-13-21(2)14-11-18/h4,9,12,15,18H,5-8,10-11,13-14,16-17H2,1-3H3/b9-4+,15-12+.
What are the key properties of 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate?
6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 2.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate is sourced from PubChem (CID 176880557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).