N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H38N4O7 — CID 118747308

IUPACN-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1(C)CC(N(Cc2ccccc2)Cc2cnc[nH]2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4.C6H8O7/c1-19(2)10-18(11-20(3,4)23-19)24(14-17-12-21-15-22-17)13-16-8-6-5-7-9-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15,18,23H,10-11,13-14H2,1-4H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJDNYVWJGRRKAAR-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.47
Rot. Bonds10

About N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747308) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747308
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC NameN-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1(C)CC(N(Cc2ccccc2)Cc2cnc[nH]2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4.C6H8O7/c1-19(2)10-18(11-20(3,4)23-19)24(14-17-12-21-15-22-17)13-16-8-6-5-7-9-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15,18,23H,10-11,13-14H2,1-4H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJDNYVWJGRRKAAR-UHFFFAOYSA-N
XLogP2.47
TPSA176.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747308) is N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC1(C)CC(N(Cc2ccccc2)Cc2cnc[nH]2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JDNYVWJGRRKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4.C6H8O7/c1-19(2)10-18(11-20(3,4)23-19)24(14-17-12-21-15-22-17)13-16-8-6-5-7-9-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15,18,23H,10-11,13-14H2,1-4H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 2.47, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).