methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate

C12H22N2O2 — CID 103266972

IUPACmethyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCC1CCN(C)CC1
InChIInChI=1S/C12H22N2O2/c1-14-9-5-11(6-10-14)3-7-13-8-4-12(15)16-2/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b8-4+
InChIKeyFOGHTDCFAOTQME-XBXARRHUSA-N
MW226.32 g/mol
LogP0.99
Rot. Bonds5

About methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate

methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate (PubChem CID 103266972) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
PubChem CID103266972
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCC1CCN(C)CC1
InChIInChI=1S/C12H22N2O2/c1-14-9-5-11(6-10-14)3-7-13-8-4-12(15)16-2/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b8-4+
InChIKeyFOGHTDCFAOTQME-XBXARRHUSA-N
XLogP0.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
CID 103239678
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078
methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
CID 103263221
N-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]acetamide
CID 114515397
1-cyclopropyl-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]ethanamine
CID 115717505
[2-(1-methylpiperidin-4-yl)ethylamino]methanol
CID 115229407
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate
CID 114516531
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
1-cyclohexyl-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 115611118
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate (CID 103266972) is methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate is COC(=O)/C=C/NCCC1CCN(C)CC1.
What is the InChIKey of methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate?
The InChIKey is FOGHTDCFAOTQME-XBXARRHUSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14-9-5-11(6-10-14)3-7-13-8-4-12(15)16-2/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b8-4+.
What are the key properties of methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate?
methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate is sourced from PubChem (CID 103266972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).