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

C16H22N2O2 — CID 67492674

IUPACmethyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC1CCN(C)CC1
InChIInChI=1S/C16H22N2O2/c1-18-11-9-14(10-12-18)17-15-6-4-3-5-13(15)7-8-16(19)20-2/h3-8,14,17H,9-12H2,1-2H3/b8-7+
InChIKeyKPOQYCWRWGAMAD-BQYQJAHWSA-N
MW274.36 g/mol
LogP2.38
Rot. Bonds4

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

methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate (PubChem CID 67492674) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate
PubChem CID67492674
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC1CCN(C)CC1
InChIInChI=1S/C16H22N2O2/c1-18-11-9-14(10-12-18)17-15-6-4-3-5-13(15)7-8-16(19)20-2/h3-8,14,17H,9-12H2,1-2H3/b8-7+
InChIKeyKPOQYCWRWGAMAD-BQYQJAHWSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate (CID 67492674) is methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NC1CCN(C)CC1.
What is the InChIKey of methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate?
The InChIKey is KPOQYCWRWGAMAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18-11-9-14(10-12-18)17-15-6-4-3-5-13(15)7-8-16(19)20-2/h3-8,14,17H,9-12H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 2.38, 4 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)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 67492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).