N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H43N3O10 — CID 171669884

IUPACN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc2c(cc1CN(Cc1cccnc1)C1CC(C)(C)NC(C)(C)C1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H35N3O3.C6H8O7/c1-6-29-21-11-23-22(30-17-31-23)10-19(21)16-28(15-18-8-7-9-26-14-18)20-12-24(2,3)27-25(4,5)13-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,14,20,27H,6,12-13,15-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAJOAXGHNLUTIHI-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.27
Rot. Bonds12

About N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171669884) has the molecular formula C31H43N3O10 and a molecular weight of 617.70 g/mol. Its IUPAC name is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171669884
Molecular FormulaC31H43N3O10
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc2c(cc1CN(Cc1cccnc1)C1CC(C)(C)NC(C)(C)C1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H35N3O3.C6H8O7/c1-6-29-21-11-23-22(30-17-31-23)10-19(21)16-28(15-18-8-7-9-26-14-18)20-12-24(2,3)27-25(4,5)13-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,14,20,27H,6,12-13,15-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAJOAXGHNLUTIHI-UHFFFAOYSA-N
XLogP3.27
TPSA187.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-propyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 118747379
2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 171700562
N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747308
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 16677206
2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
CID 171672018
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
CID 171669887
2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
CID 171672013
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 171700563
2,2,6,6-tetramethyl-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 46954417
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171669884) is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOc1cc2c(cc1CN(Cc1cccnc1)C1CC(C)(C)NC(C)(C)C1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AJOAXGHNLUTIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C6H8O7/c1-6-29-21-11-23-22(30-17-31-23)10-19(21)16-28(15-18-8-7-9-26-14-18)20-12-24(2,3)27-25(4,5)13-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,14,20,27H,6,12-13,15-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 617.70 g/mol, XLogP of 3.27, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171669884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).