(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate

C19H30N2O3 — CID 74382696

IUPAC(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(C(C)C)N2CCCCC2)ccc1N
InChIInChI=1S/C19H30N2O3/c1-4-23-18-12-15(8-9-16(18)20)19(22)24-13-17(14(2)3)21-10-6-5-7-11-21/h8-9,12,14,17H,4-7,10-11,13,20H2,1-3H3
InChIKeyFSSVVILCZUUUGJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.33
Rot. Bonds7

About (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate

(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate (PubChem CID 74382696) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate.

Molecular Properties

Compound Name(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
PubChem CID74382696
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(C(C)C)N2CCCCC2)ccc1N
InChIInChI=1S/C19H30N2O3/c1-4-23-18-12-15(8-9-16(18)20)19(22)24-13-17(14(2)3)21-10-6-5-7-11-21/h8-9,12,14,17H,4-7,10-11,13,20H2,1-3H3
InChIKeyFSSVVILCZUUUGJ-UHFFFAOYSA-N
XLogP3.33
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
CID 24992219
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 6430840
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
[(2S)-2-(diethylamino)-3-methylpentyl] 2-butoxy-4-hydroxybenzoate;[(2S)-2-(diethylamino)-3-methylpentyl] 3-butoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 2-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 3-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-2-propoxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-3-propoxybenzoate
CID 162024447

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate?
The IUPAC name of (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate (CID 74382696) is (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate.
What is the SMILES notation for (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate?
The canonical SMILES for (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate is CCOc1cc(C(=O)OCC(C(C)C)N2CCCCC2)ccc1N.
What is the InChIKey of (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate?
The InChIKey is FSSVVILCZUUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-23-18-12-15(8-9-16(18)20)19(22)24-13-17(14(2)3)21-10-6-5-7-11-21/h8-9,12,14,17H,4-7,10-11,13,20H2,1-3H3.
What are the key properties of (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate?
(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate has a molecular weight of 334.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate is sourced from PubChem (CID 74382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).