methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate

C17H26N2O2 — CID 103505146

IUPACmethyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(C(C)C)CC2)cc(C)c1N
InChIInChI=1S/C17H26N2O2/c1-11(2)13-5-7-19(8-6-13)14-9-12(3)16(18)15(10-14)17(20)21-4/h9-11,13H,5-8,18H2,1-4H3
InChIKeyOCYKOMYWAZSGJU-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate

methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate (PubChem CID 103505146) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
PubChem CID103505146
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(C(C)C)CC2)cc(C)c1N
InChIInChI=1S/C17H26N2O2/c1-11(2)13-5-7-19(8-6-13)14-9-12(3)16(18)15(10-14)17(20)21-4/h9-11,13H,5-8,18H2,1-4H3
InChIKeyOCYKOMYWAZSGJU-UHFFFAOYSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate (CID 103505146) is methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate is COC(=O)c1cc(N2CCC(C(C)C)CC2)cc(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate?
The InChIKey is OCYKOMYWAZSGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)13-5-7-19(8-6-13)14-9-12(3)16(18)15(10-14)17(20)21-4/h9-11,13H,5-8,18H2,1-4H3.
What are the key properties of methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate?
methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate is sourced from PubChem (CID 103505146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).