(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C14H20N2O4 — CID 107211722

IUPAC(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1cc(N)c(C(=O)N2CCC[C@H](O)C2)cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-12-6-10(11(15)7-13(12)20-2)14(18)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8,15H2,1-2H3/t9-/m0/s1
InChIKeyOFRUUBGKSVWSDR-VIFPVBQESA-N
MW280.32 g/mol
LogP0.88
Rot. Bonds3

About (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107211722) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107211722
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1cc(N)c(C(=O)N2CCC[C@H](O)C2)cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-12-6-10(11(15)7-13(12)20-2)14(18)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8,15H2,1-2H3/t9-/m0/s1
InChIKeyOFRUUBGKSVWSDR-VIFPVBQESA-N
XLogP0.88
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
CID 153370009
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
(2-amino-5-chlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211689
(2-amino-4,5-dimethoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66392049
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(5-amino-2-chloro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 114089622
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3-amino-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43502725

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107211722) is (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is COc1cc(N)c(C(=O)N2CCC[C@H](O)C2)cc1OC.
What is the InChIKey of (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is OFRUUBGKSVWSDR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-12-6-10(11(15)7-13(12)20-2)14(18)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 280.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107211722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).