4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid

C22H26N2O5 — CID 122030533

IUPAC4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid
SMILESO=C(COc1ccccc1CNCc1ccc(C(=O)O)cc1)NCC1CCCO1
InChIInChI=1S/C22H26N2O5/c25-21(24-14-19-5-3-11-28-19)15-29-20-6-2-1-4-18(20)13-23-12-16-7-9-17(10-8-16)22(26)27/h1-2,4,6-10,19,23H,3,5,11-15H2,(H,24,25)(H,26,27)
InChIKeyBPBSUBMRXXTJFT-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.35
Rot. Bonds10

About 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid

4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030533) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID122030533
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid
SMILESO=C(COc1ccccc1CNCc1ccc(C(=O)O)cc1)NCC1CCCO1
InChIInChI=1S/C22H26N2O5/c25-21(24-14-19-5-3-11-28-19)15-29-20-6-2-1-4-18(20)13-23-12-16-7-9-17(10-8-16)22(26)27/h1-2,4,6-10,19,23H,3,5,11-15H2,(H,24,25)(H,26,27)
InChIKeyBPBSUBMRXXTJFT-UHFFFAOYSA-N
XLogP2.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
2-[2-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenoxy]acetic acid
CID 95003278
N-[4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylcarbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 146122773
N-(oxolan-2-ylmethyl)-2-(2-phenylphenoxy)acetamide
CID 18168438
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 82810102
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
N'-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943622
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid (CID 122030533) is 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid is O=C(COc1ccccc1CNCc1ccc(C(=O)O)cc1)NCC1CCCO1.
What is the InChIKey of 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is BPBSUBMRXXTJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c25-21(24-14-19-5-3-11-28-19)15-29-20-6-2-1-4-18(20)13-23-12-16-7-9-17(10-8-16)22(26)27/h1-2,4,6-10,19,23H,3,5,11-15H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid?
4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).