(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C15H22N2O4 — CID 43246100

IUPAC(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cc(N)c(C(=O)N2CCC(CO)CC2)cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-13-7-11(12(16)8-14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9,16H2,1-2H3
InChIKeyXPSLADBNBLRPBA-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.13
Rot. Bonds4

About (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 43246100) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID43246100
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cc(N)c(C(=O)N2CCC(CO)CC2)cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-13-7-11(12(16)8-14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9,16H2,1-2H3
InChIKeyXPSLADBNBLRPBA-UHFFFAOYSA-N
XLogP1.13
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.13
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

(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211722
[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
CID 153370009
(2-amino-4,5-dimethoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66392049
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
(2-chloro-4,5-dimethylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110028121
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(4,5-dimethoxy-2-methylphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647359
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 43246100) is (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is COc1cc(N)c(C(=O)N2CCC(CO)CC2)cc1OC.
What is the InChIKey of (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is XPSLADBNBLRPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-13-7-11(12(16)8-14(13)21-2)15(19)17-5-3-10(9-18)4-6-17/h7-8,10,18H,3-6,9,16H2,1-2H3.
What are the key properties of (2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 294.35 g/mol, XLogP of 1.13, 4 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)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43246100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).