(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone

C21H26N2O3 — CID 163533823

IUPAC(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
SMILESCCNCc1cccc(C2CCN(C(=O)c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-2-22-14-15-4-3-5-17(12-15)16-8-10-23(11-9-16)21(26)18-6-7-19(24)20(25)13-18/h3-7,12-13,16,22,24-25H,2,8-11,14H2,1H3
InChIKeyDVGGZGLQDDQIHQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.23
Rot. Bonds5

About (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 163533823) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
PubChem CID163533823
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
SMILESCCNCc1cccc(C2CCN(C(=O)c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-2-22-14-15-4-3-5-17(12-15)16-8-10-23(11-9-16)21(26)18-6-7-19(24)20(25)13-18/h3-7,12-13,16,22,24-25H,2,8-11,14H2,1H3
InChIKeyDVGGZGLQDDQIHQ-UHFFFAOYSA-N
XLogP3.23
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone (CID 163533823) is (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone is CCNCc1cccc(C2CCN(C(=O)c3ccc(O)c(O)c3)CC2)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is DVGGZGLQDDQIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-22-14-15-4-3-5-17(12-15)16-8-10-23(11-9-16)21(26)18-6-7-19(24)20(25)13-18/h3-7,12-13,16,22,24-25H,2,8-11,14H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 163533823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).