1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one

C22H26N2O4 — CID 123980055

IUPAC1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3cc(O)c(O)c(CO)c3)CC2)c1
InChIInChI=1S/C22H26N2O4/c23-13-16-2-1-3-18(11-16)17-6-8-24(9-7-17)21(27)5-4-15-10-19(14-25)22(28)20(26)12-15/h1-5,10-12,17,25-26,28H,6-9,13-14,23H2
InChIKeyWQTHMLYHCBELGA-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one (PubChem CID 123980055) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
PubChem CID123980055
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3cc(O)c(O)c(CO)c3)CC2)c1
InChIInChI=1S/C22H26N2O4/c23-13-16-2-1-3-18(11-16)17-6-8-24(9-7-17)21(27)5-4-15-10-19(14-25)22(28)20(26)12-15/h1-5,10-12,17,25-26,28H,6-9,13-14,23H2
InChIKeyWQTHMLYHCBELGA-UHFFFAOYSA-N
XLogP2.47
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
CID 67116038
(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
CID 90368492
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
CID 118121003
(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 144547678
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol
CID 144547521
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
CID 74066906
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one (CID 123980055) is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one is NCc1cccc(C2CCN(C(=O)C=Cc3cc(O)c(O)c(CO)c3)CC2)c1.
What is the InChIKey of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is WQTHMLYHCBELGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c23-13-16-2-1-3-18(11-16)17-6-8-24(9-7-17)21(27)5-4-15-10-19(14-25)22(28)20(26)12-15/h1-5,10-12,17,25-26,28H,6-9,13-14,23H2.
What are the key properties of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one?
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 123980055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).