3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid

C26H34N2O4 — CID 70872584

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C26H34N2O4/c1-3-28(23-8-12-31-13-9-23)25-17-22(16-24(19(25)2)26(29)30)21-6-4-20(5-7-21)18-27-10-14-32-15-11-27/h4-7,16-17,23H,3,8-15,18H2,1-2H3,(H,29,30)
InChIKeyKLYFLPQLTNAFGR-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.20
Rot. Bonds7

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid (PubChem CID 70872584) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
PubChem CID70872584
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C26H34N2O4/c1-3-28(23-8-12-31-13-9-23)25-17-22(16-24(19(25)2)26(29)30)21-6-4-20(5-7-21)18-27-10-14-32-15-11-27/h4-7,16-17,23H,3,8-15,18H2,1-2H3,(H,29,30)
InChIKeyKLYFLPQLTNAFGR-UHFFFAOYSA-N
XLogP4.20
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid (CID 70872584) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The InChIKey is KLYFLPQLTNAFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-28(23-8-12-31-13-9-23)25-17-22(16-24(19(25)2)26(29)30)21-6-4-20(5-7-21)18-27-10-14-32-15-11-27/h4-7,16-17,23H,3,8-15,18H2,1-2H3,(H,29,30).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid is sourced from PubChem (CID 70872584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).