2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

C28H43N3O4 — CID 28960189

IUPAC2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H43N3O4/c32-27(33)21-24-11-14-31(28(34)23-7-3-1-4-8-23)22-25(24)12-13-30(26-9-5-2-6-10-26)16-15-29-17-19-35-20-18-29/h2,5-6,9-10,23-25H,1,3-4,7-8,11-22H2,(H,32,33)/t24-,25-/m0/s1
InChIKeyDTFILVHLQHUHSG-DQEYMECFSA-N
MW485.67 g/mol
LogP3.73
Rot. Bonds10

About 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960189) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
PubChem CID28960189
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H43N3O4/c32-27(33)21-24-11-14-31(28(34)23-7-3-1-4-8-23)22-25(24)12-13-30(26-9-5-2-6-10-26)16-15-29-17-19-35-20-18-29/h2,5-6,9-10,23-25H,1,3-4,7-8,11-22H2,(H,32,33)/t24-,25-/m0/s1
InChIKeyDTFILVHLQHUHSG-DQEYMECFSA-N
XLogP3.73
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Morpholinoanilino)-5-oxo-3-phenylpentanoic acid
CID 2812796
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313291
2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313295
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313316
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313359
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
CID 25313363
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959910
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959922
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959926

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (CID 28960189) is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DTFILVHLQHUHSG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H43N3O4/c32-27(33)21-24-11-14-31(28(34)23-7-3-1-4-8-23)22-25(24)12-13-30(26-9-5-2-6-10-26)16-15-29-17-19-35-20-18-29/h2,5-6,9-10,23-25H,1,3-4,7-8,11-22H2,(H,32,33)/t24-,25-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 485.67 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).