[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate

C22H36N2O3 — CID 24996997

IUPAC[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1N
InChIInChI=1S/C22H36N2O3/c1-4-6-14-26-21-15-18(10-11-19(21)23)22(25)27-16-20(17(3)5-2)24-12-8-7-9-13-24/h10-11,15,17,20H,4-9,12-14,16,23H2,1-3H3/t17?,20-/m1/s1
InChIKeyICWNLLULDMCMHC-UUSAFJCLSA-N
MW376.54 g/mol
LogP4.51
Rot. Bonds10

About [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate

[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate (PubChem CID 24996997) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
PubChem CID24996997
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1N
InChIInChI=1S/C22H36N2O3/c1-4-6-14-26-21-15-18(10-11-19(21)23)22(25)27-16-20(17(3)5-2)24-12-8-7-9-13-24/h10-11,15,17,20H,4-9,12-14,16,23H2,1-3H3/t17?,20-/m1/s1
InChIKeyICWNLLULDMCMHC-UUSAFJCLSA-N
XLogP4.51
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
CID 74382696
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
[(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
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
[(2S)-3-phenyl-2-piperidin-1-ylpropyl] 4-amino-3-ethoxybenzoate
CID 24992219
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate?
The IUPAC name of [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate (CID 24996997) is [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate.
What is the SMILES notation for [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate?
The canonical SMILES for [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate is CCCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1N.
What is the InChIKey of [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate?
The InChIKey is ICWNLLULDMCMHC-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-4-6-14-26-21-15-18(10-11-19(21)23)22(25)27-16-20(17(3)5-2)24-12-8-7-9-13-24/h10-11,15,17,20H,4-9,12-14,16,23H2,1-3H3/t17?,20-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate?
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate has a molecular weight of 376.54 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate is sourced from PubChem (CID 24996997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).