(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

C15H22N2O3 — CID 107728739

IUPAC(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-16-7-4-11-5-8-17(9-6-11)15(20)12-2-3-13(18)14(19)10-12/h2-3,10-11,16,18-19H,4-9H2,1H3
InChIKeyHGBWECSYNWFWQE-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.56
Rot. Bonds4

About (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (PubChem CID 107728739) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
PubChem CID107728739
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-16-7-4-11-5-8-17(9-6-11)15(20)12-2-3-13(18)14(19)10-12/h2-3,10-11,16,18-19H,4-9H2,1H3
InChIKeyHGBWECSYNWFWQE-UHFFFAOYSA-N
XLogP1.56
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.56
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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Related Compounds

(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
N-[[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 103956700
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 166238479
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
(3,4-dihydroxyphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 107728799
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (CID 107728739) is (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is CNCCC1CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The InChIKey is HGBWECSYNWFWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-7-4-11-5-8-17(9-6-11)15(20)12-2-3-13(18)14(19)10-12/h2-3,10-11,16,18-19H,4-9H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone has a molecular weight of 278.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 107728739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).