methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate

C14H20N2O2 — CID 82790891

IUPACmethyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCC(C)CC2)c1
InChIInChI=1S/C14H20N2O2/c1-10-5-7-16(8-6-10)13-9-11(14(17)18-2)3-4-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyFKZDENOYZPTFIF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds2

About methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate

methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate (PubChem CID 82790891) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
PubChem CID82790891
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCC(C)CC2)c1
InChIInChI=1S/C14H20N2O2/c1-10-5-7-16(8-6-10)13-9-11(14(17)18-2)3-4-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyFKZDENOYZPTFIF-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
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

methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate (CID 82790891) is methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N)c(N2CCC(C)CC2)c1.
What is the InChIKey of methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is FKZDENOYZPTFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-5-7-16(8-6-10)13-9-11(14(17)18-2)3-4-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate?
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 82790891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).