trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid

C23H28N2O3 — CID 118729863

IUPACtrans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C23H28N2O3/c1-25(21-15-9-8-14-20(21)23(26)27)16-17-28-24-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyAKGGWOQZVBITBQ-NHCUHLMSSA-N
MW380.49 g/mol
LogP4.03
Rot. Bonds8

About trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 118729863) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID118729863
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametrans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C23H28N2O3/c1-25(21-15-9-8-14-20(21)23(26)27)16-17-28-24-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyAKGGWOQZVBITBQ-NHCUHLMSSA-N
XLogP4.03
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid (CID 118729863) is trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid is CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AKGGWOQZVBITBQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-25(21-15-9-8-14-20(21)23(26)27)16-17-28-24-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,26,27)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).