[(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

C124H198N6O24 — CID 162024447

IUPAC[(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
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1O.CCCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N(CC)CC.CCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1.CCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1
InChIInChI=1S/2C21H33NO4.2C21H35NO4.2C20H31NO4/c1-4-13-25-20-14-17(9-10-19(20)23)21(24)26-15-18(16(3)5-2)22-11-7-6-8-12-22;1-4-13-25-20-14-17(23)9-10-18(20)21(24)26-15-19(16(3)5-2)22-11-7-6-8-12-22;1-6-10-13-25-20-14-17(11-12-19(20)23)21(24)26-15-18(16(5)7-2)22(8-3)9-4;1-6-10-13-25-20-14-17(23)11-12-18(20)21(24)26-15-19(16(5)7-2)22(8-3)9-4;1-4-15(3)17(21-11-7-6-8-12-21)14-25-20(23)16-9-10-18(22)19(13-16)24-5-2;1-4-15(3)18(21-11-7-6-8-12-21)14-25-20(23)17-10-9-16(22)13-19(17)24-5-2/h9-10,14,16,18,23H,4-8,11-13,15H2,1-3H3;9-10,14,16,19,23H,4-8,11-13,15H2,1-3H3;11-12,14,16,18,23H,6-10,13,15H2,1-5H3;11-12,14,16,19,23H,6-10,13,15H2,1-5H3;9-10,13,15,17,22H,4-8,11-12,14H2,1-3H3;9-10,13,15,18,22H,4-8,11-12,14H2,1-3H3/t16?,18-;16?,19-;16?,18-;16?,19-;15?,17-;15?,18-/m111111/s1
InChIKeyYVEJSGHHZUITJH-DZGXHRMOSA-N
MW2156.97 g/mol
LogP25.14
Rot. Bonds58

About [(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

[(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 (PubChem CID 162024447) has the molecular formula C124H198N6O24 and a molecular weight of 2156.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162024447
Molecular FormulaC124H198N6O24
Molecular Weight2156.97 g/mol
Exact Mass2155.45
IUPAC Name[(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
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1O.CCCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N(CC)CC.CCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1.CCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1
InChIInChI=1S/2C21H33NO4.2C21H35NO4.2C20H31NO4/c1-4-13-25-20-14-17(9-10-19(20)23)21(24)26-15-18(16(3)5-2)22-11-7-6-8-12-22;1-4-13-25-20-14-17(23)9-10-18(20)21(24)26-15-19(16(3)5-2)22-11-7-6-8-12-22;1-6-10-13-25-20-14-17(11-12-19(20)23)21(24)26-15-18(16(5)7-2)22(8-3)9-4;1-6-10-13-25-20-14-17(23)11-12-18(20)21(24)26-15-19(16(5)7-2)22(8-3)9-4;1-4-15(3)17(21-11-7-6-8-12-21)14-25-20(23)16-9-10-18(22)19(13-16)24-5-2;1-4-15(3)18(21-11-7-6-8-12-21)14-25-20(23)17-10-9-16(22)13-19(17)24-5-2/h9-10,14,16,18,23H,4-8,11-13,15H2,1-3H3;9-10,14,16,19,23H,4-8,11-13,15H2,1-3H3;11-12,14,16,18,23H,6-10,13,15H2,1-5H3;11-12,14,16,19,23H,6-10,13,15H2,1-5H3;9-10,13,15,17,22H,4-8,11-12,14H2,1-3H3;9-10,13,15,18,22H,4-8,11-12,14H2,1-3H3/t16?,18-;16?,19-;16?,18-;16?,19-;15?,17-;15?,18-/m111111/s1
InChIKeyYVEJSGHHZUITJH-DZGXHRMOSA-N
XLogP25.14
TPSA354.00 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds58
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.97
LogP ≤ 525.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
CID 74948625
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
(3-methyl-2-piperidin-1-ylbutyl) 4-amino-3-ethoxybenzoate
CID 74382696
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
2-butoxy-4-hydroxybenzoic acid
CID 70316659
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1O.CCCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N(CC)CC.CCCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1.CCOc1cc(C(=O)OC[C@H](C(C)CC)N2CCCCC2)ccc1O.CCOc1cc(O)ccc1C(=O)OC[C@H](C(C)CC)N1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is YVEJSGHHZUITJH-DZGXHRMOSA-N. The full InChI is InChI=1S/2C21H33NO4.2C21H35NO4.2C20H31NO4/c1-4-13-25-20-14-17(9-10-19(20)23)21(24)26-15-18(16(3)5-2)22-11-7-6-8-12-22;1-4-13-25-20-14-17(23)9-10-18(20)21(24)26-15-19(16(3)5-2)22-11-7-6-8-12-22;1-6-10-13-25-20-14-17(11-12-19(20)23)21(24)26-15-18(16(5)7-2)22(8-3)9-4;1-6-10-13-25-20-14-17(23)11-12-18(20)21(24)26-15-19(16(5)7-2)22(8-3)9-4;1-4-15(3)17(21-11-7-6-8-12-21)14-25-20(23)16-9-10-18(22)19(13-16)24-5-2;1-4-15(3)18(21-11-7-6-8-12-21)14-25-20(23)17-10-9-16(22)13-19(17)24-5-2/h9-10,14,16,18,23H,4-8,11-13,15H2,1-3H3;9-10,14,16,19,23H,4-8,11-13,15H2,1-3H3;11-12,14,16,18,23H,6-10,13,15H2,1-5H3;11-12,14,16,19,23H,6-10,13,15H2,1-5H3;9-10,13,15,17,22H,4-8,11-12,14H2,1-3H3;9-10,13,15,18,22H,4-8,11-12,14H2,1-3H3/t16?,18-;16?,19-;16?,18-;16?,19-;15?,17-;15?,18-/m111111/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2156.97 g/mol, XLogP of 25.14, 58 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162024447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).