N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H35NO10 — CID 23623269

IUPACN,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCCOCCC1(C)Oc2ccccc2O1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27NO3.C6H8O7/c1-4-18(5-2)12-8-13-19-14-11-17(3)20-15-9-6-7-10-16(15)21-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10H,4-5,8,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFLLJSESOLFLIBD-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.06
Rot. Bonds14

About N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 23623269) has the molecular formula C23H35NO10 and a molecular weight of 485.53 g/mol. Its IUPAC name is N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID23623269
Molecular FormulaC23H35NO10
Molecular Weight485.53 g/mol
Exact Mass485.23
IUPAC NameN,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCCOCCC1(C)Oc2ccccc2O1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27NO3.C6H8O7/c1-4-18(5-2)12-8-13-19-14-11-17(3)20-15-9-6-7-10-16(15)21-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10H,4-5,8,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFLLJSESOLFLIBD-UHFFFAOYSA-N
XLogP2.06
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 23623269) is N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCCOCCC1(C)Oc2ccccc2O1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FLLJSESOLFLIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C6H8O7/c1-4-18(5-2)12-8-13-19-14-11-17(3)20-15-9-6-7-10-16(15)21-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10H,4-5,8,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 485.53 g/mol, XLogP of 2.06, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23623269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).