(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate

C15H20N2O2 — CID 115340467

IUPAC(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCN1CCC(OC(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C15H20N2O2/c1-17-9-7-14(8-10-17)19-15(18)6-5-12-3-2-4-13(16)11-12/h2-6,11,14H,7-10,16H2,1H3/b6-5+
InChIKeyXOBRSBYITIIKEL-AATRIKPKSA-N
MW260.34 g/mol
LogP1.92
Rot. Bonds3

About (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate

(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate (PubChem CID 115340467) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
PubChem CID115340467
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCN1CCC(OC(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C15H20N2O2/c1-17-9-7-14(8-10-17)19-15(18)6-5-12-3-2-4-13(16)11-12/h2-6,11,14H,7-10,16H2,1H3/b6-5+
InChIKeyXOBRSBYITIIKEL-AATRIKPKSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The IUPAC name of (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate (CID 115340467) is (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The canonical SMILES for (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate is CN1CCC(OC(=O)/C=C/c2cccc(N)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The InChIKey is XOBRSBYITIIKEL-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17-9-7-14(8-10-17)19-15(18)6-5-12-3-2-4-13(16)11-12/h2-6,11,14H,7-10,16H2,1H3/b6-5+.
What are the key properties of (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate has a molecular weight of 260.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate is sourced from PubChem (CID 115340467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).