(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

C21H24N2O3 — CID 52933710

IUPAC(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C21H24N2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)21(26)7-5-15-4-6-19(24)20(25)13-15/h1-7,12-13,17,24-25H,8-11,14,22H2/b7-5+
InChIKeyVOAAOCWLJBGRLO-FNORWQNLSA-N
MW352.43 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 52933710) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID52933710
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C21H24N2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)21(26)7-5-15-4-6-19(24)20(25)13-15/h1-7,12-13,17,24-25H,8-11,14,22H2/b7-5+
InChIKeyVOAAOCWLJBGRLO-FNORWQNLSA-N
XLogP2.98
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 52933710) is (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1.
What is the InChIKey of (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is VOAAOCWLJBGRLO-FNORWQNLSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)21(26)7-5-15-4-6-19(24)20(25)13-15/h1-7,12-13,17,24-25H,8-11,14,22H2/b7-5+.
What are the key properties of (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52933710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).