1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol

C21H37NO6 — CID 156630032

IUPAC1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol
SMILESCOCC(O)COCCCCOCC(O)CN(C)CCOc1ccc(C)cc1
InChIInChI=1S/C21H37NO6/c1-18-6-8-21(9-7-18)28-13-10-22(2)14-19(23)16-26-11-4-5-12-27-17-20(24)15-25-3/h6-9,19-20,23-24H,4-5,10-17H2,1-3H3
InChIKeyVGCTXZWZSLVAIR-UHFFFAOYSA-N
MW399.53 g/mol
LogP1.49
Rot. Bonds17

About 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol

1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol (PubChem CID 156630032) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol
PubChem CID156630032
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol
SMILESCOCC(O)COCCCCOCC(O)CN(C)CCOc1ccc(C)cc1
InChIInChI=1S/C21H37NO6/c1-18-6-8-21(9-7-18)28-13-10-22(2)14-19(23)16-26-11-4-5-12-27-17-20(24)15-25-3/h6-9,19-20,23-24H,4-5,10-17H2,1-3H3
InChIKeyVGCTXZWZSLVAIR-UHFFFAOYSA-N
XLogP1.49
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol 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

1-[2-(4-aminophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 54994996
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
1-(4-bromophenoxy)-3-[2-methoxyethyl(methyl)amino]propan-2-ol
CID 110899766
1-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 111858601
1-[2-(2,6-dichlorophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 62014776
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
1-methoxy-3-[3-(2-methoxyethoxy)propyl-methylamino]propan-2-ol
CID 103412009
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-[2-ethoxyethyl(methyl)amino]-3-methoxypropan-2-ol
CID 62013826
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
(2R)-1-(furan-2-ylmethoxy)-3-[methyl(2-phenoxyethyl)amino]propan-2-ol
CID 2110208
1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 78820677

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol?
The IUPAC name of 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol (CID 156630032) is 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol is COCC(O)COCCCCOCC(O)CN(C)CCOc1ccc(C)cc1.
What is the InChIKey of 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol?
The InChIKey is VGCTXZWZSLVAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c1-18-6-8-21(9-7-18)28-13-10-22(2)14-19(23)16-26-11-4-5-12-27-17-20(24)15-25-3/h6-9,19-20,23-24H,4-5,10-17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol?
1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol has a molecular weight of 399.53 g/mol, XLogP of 1.49, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol is sourced from PubChem (CID 156630032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).