2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid

C21H26N2O3 — CID 162663416

IUPAC2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(C)c(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-10-15(2)19(16(3)11-14)13-22-17-4-5-20(18(12-17)21(24)25)23-6-8-26-9-7-23/h4-5,10-12,22H,6-9,13H2,1-3H3,(H,24,25)
InChIKeyRLHPTZZIEBYEHT-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.76
Rot. Bonds5

About 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid

2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid (PubChem CID 162663416) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid
PubChem CID162663416
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(C)c(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-10-15(2)19(16(3)11-14)13-22-17-4-5-20(18(12-17)21(24)25)23-6-8-26-9-7-23/h4-5,10-12,22H,6-9,13H2,1-3H3,(H,24,25)
InChIKeyRLHPTZZIEBYEHT-UHFFFAOYSA-N
XLogP3.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid (CID 162663416) is 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid is Cc1cc(C)c(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid?
The InChIKey is RLHPTZZIEBYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-10-15(2)19(16(3)11-14)13-22-17-4-5-20(18(12-17)21(24)25)23-6-8-26-9-7-23/h4-5,10-12,22H,6-9,13H2,1-3H3,(H,24,25).
What are the key properties of 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid?
2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 162663416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).