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

C22H26N2O3 — CID 90368492

IUPAC(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
SMILESCNCc1cccc(C2CCN(C(=O)/C=C\c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3/b8-6-
InChIKeyVLRGSOZJGFLRNH-VURMDHGXSA-N
MW366.46 g/mol
LogP3.24
Rot. Bonds5

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

(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90368492) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID90368492
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
SMILESCNCc1cccc(C2CCN(C(=O)/C=C\c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3/b8-6-
InChIKeyVLRGSOZJGFLRNH-VURMDHGXSA-N
XLogP3.24
TPSA72.80 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 ≤ 53.24
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 (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one (CID 90368492) is (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one is CNCc1cccc(C2CCN(C(=O)/C=C\c3ccc(O)c(O)c3)CC2)c1.
What is the InChIKey of (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VLRGSOZJGFLRNH-VURMDHGXSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3/b8-6-.
What are the key properties of (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one?
(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90368492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).