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

C26H34N2O4 — CID 175138234

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
SMILESCCN(c1cc(-c2ccc(CC3CNCCO3)cc2)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C26H34N2O4/c1-3-28(22-8-11-31-12-9-22)25-16-21(15-24(18(25)2)26(29)30)20-6-4-19(5-7-20)14-23-17-27-10-13-32-23/h4-7,15-16,22-23,27H,3,8-14,17H2,1-2H3,(H,29,30)
InChIKeyMOHSIQYVMLZCNT-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.90
Rot. Bonds7

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid (PubChem CID 175138234) 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-2-ylmethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
PubChem CID175138234
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
SMILESCCN(c1cc(-c2ccc(CC3CNCCO3)cc2)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C26H34N2O4/c1-3-28(22-8-11-31-12-9-22)25-16-21(15-24(18(25)2)26(29)30)20-6-4-19(5-7-20)14-23-17-27-10-13-32-23/h4-7,15-16,22-23,27H,3,8-14,17H2,1-2H3,(H,29,30)
InChIKeyMOHSIQYVMLZCNT-UHFFFAOYSA-N
XLogP3.90
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
CID 175906976
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine
CID 166958077
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 166778017
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid (CID 175138234) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid is CCN(c1cc(-c2ccc(CC3CNCCO3)cc2)cc(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid?
The InChIKey is MOHSIQYVMLZCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-28(22-8-11-31-12-9-22)25-16-21(15-24(18(25)2)26(29)30)20-6-4-19(5-7-20)14-23-17-27-10-13-32-23/h4-7,15-16,22-23,27H,3,8-14,17H2,1-2H3,(H,29,30).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid?
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 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-2-ylmethyl)phenyl]benzoic acid is sourced from PubChem (CID 175138234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).