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

C22H26N2O3 — CID 123347022

IUPAC1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc(CO)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c23-14-17-2-1-3-19(12-17)18-8-10-24(11-9-18)22(27)7-5-16-4-6-20(15-25)21(26)13-16/h1-7,12-13,18,25-26H,8-11,14-15,23H2
InChIKeyMCWLCZAZHIKHER-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.76
Rot. Bonds5

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

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one (PubChem CID 123347022) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
PubChem CID123347022
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc(CO)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c23-14-17-2-1-3-19(12-17)18-8-10-24(11-9-18)22(27)7-5-16-4-6-20(15-25)21(26)13-16/h1-7,12-13,18,25-26H,8-11,14-15,23H2
InChIKeyMCWLCZAZHIKHER-UHFFFAOYSA-N
XLogP2.76
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
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 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one (CID 123347022) is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one is NCc1cccc(C2CCN(C(=O)C=Cc3ccc(CO)c(O)c3)CC2)c1.
What is the InChIKey of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is MCWLCZAZHIKHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c23-14-17-2-1-3-19(12-17)18-8-10-24(11-9-18)22(27)7-5-16-4-6-20(15-25)21(26)13-16/h1-7,12-13,18,25-26H,8-11,14-15,23H2.
What are the key properties of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one?
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 123347022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).