3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one

C17H26N2O3 — CID 82071334

IUPAC3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(N)cc(CCC(=O)N2CCCCC2C)c1OC
InChIInChI=1S/C17H26N2O3/c1-12-6-4-5-9-19(12)16(20)8-7-13-10-14(18)11-15(21-2)17(13)22-3/h10-12H,4-9,18H2,1-3H3
InChIKeyFMOJESSJPVRRLT-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.62
Rot. Bonds5

About 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one

3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 82071334) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID82071334
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(N)cc(CCC(=O)N2CCCCC2C)c1OC
InChIInChI=1S/C17H26N2O3/c1-12-6-4-5-9-19(12)16(20)8-7-13-10-14(18)11-15(21-2)17(13)22-3/h10-12H,4-9,18H2,1-3H3
InChIKeyFMOJESSJPVRRLT-UHFFFAOYSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071286
3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071287
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21027734
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
3-(3-amino-4-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071343
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one (CID 82071334) is 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one is COc1cc(N)cc(CCC(=O)N2CCCCC2C)c1OC.
What is the InChIKey of 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is FMOJESSJPVRRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-6-4-5-9-19(12)16(20)8-7-13-10-14(18)11-15(21-2)17(13)22-3/h10-12H,4-9,18H2,1-3H3.
What are the key properties of 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82071334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).