3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid

C18H26N2O3 — CID 72871214

IUPAC3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(CCN3CCOCC3)C2)c1
InChIInChI=1S/C18H26N2O3/c21-18(22)16-4-1-3-15(13-16)17-5-2-6-20(14-17)8-7-19-9-11-23-12-10-19/h1,3-4,13,17H,2,5-12,14H2,(H,21,22)
InChIKeyXMFLCJVZBBHABH-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.90
Rot. Bonds5

About 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid

3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid (PubChem CID 72871214) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
PubChem CID72871214
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(CCN3CCOCC3)C2)c1
InChIInChI=1S/C18H26N2O3/c21-18(22)16-4-1-3-15(13-16)17-5-2-6-20(14-17)8-7-19-9-11-23-12-10-19/h1,3-4,13,17H,2,5-12,14H2,(H,21,22)
InChIKeyXMFLCJVZBBHABH-UHFFFAOYSA-N
XLogP1.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 72915723
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
(3S)-3-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891197
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 92872421
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid (CID 72871214) is 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(CCN3CCOCC3)C2)c1.
What is the InChIKey of 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid?
The InChIKey is XMFLCJVZBBHABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-18(22)16-4-1-3-15(13-16)17-5-2-6-20(14-17)8-7-19-9-11-23-12-10-19/h1,3-4,13,17H,2,5-12,14H2,(H,21,22).
What are the key properties of 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid?
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72871214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).