ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate

C16H24N2O2 — CID 115934299

IUPACethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(CC)CC1
InChIInChI=1S/C16H24N2O2/c1-3-12-8-10-18(11-9-12)15-13(16(19)20-4-2)6-5-7-14(15)17/h5-7,12H,3-4,8-11,17H2,1-2H3
InChIKeyBPGZGPGNTJKOGE-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.07
Rot. Bonds4

About ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate

ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate (PubChem CID 115934299) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
PubChem CID115934299
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(CC)CC1
InChIInChI=1S/C16H24N2O2/c1-3-12-8-10-18(11-9-12)15-13(16(19)20-4-2)6-5-7-14(15)17/h5-7,12H,3-4,8-11,17H2,1-2H3
InChIKeyBPGZGPGNTJKOGE-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.07
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

ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
CID 115934170
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
(4-ethylcyclohexyl) 3-amino-2-methylbenzoate
CID 64774862
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
(2-amino-6-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61116229
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
ethyl 3-amino-2-(1-methylpiperidin-4-yl)oxybenzoate
CID 115935772

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate (CID 115934299) is ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate is CCOC(=O)c1cccc(N)c1N1CCC(CC)CC1.
What is the InChIKey of ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate?
The InChIKey is BPGZGPGNTJKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-12-8-10-18(11-9-12)15-13(16(19)20-4-2)6-5-7-14(15)17/h5-7,12H,3-4,8-11,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate?
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 115934299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).