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

C26H40N4O5 — CID 163163254

IUPAC2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H40N4O5/c31-25(32)20-22-6-9-30(26(33)29-14-18-35-19-15-29)21-23(22)7-8-28(24-4-2-1-3-5-24)11-10-27-12-16-34-17-13-27/h1-5,22-23H,6-21H2,(H,31,32)/t22-,23+/m0/s1
InChIKeyRSUXFSCXLODOEI-XZOQPEGZSA-N
MW488.63 g/mol
LogP2.08
Rot. Bonds9

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

2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 163163254) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
PubChem CID163163254
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H40N4O5/c31-25(32)20-22-6-9-30(26(33)29-14-18-35-19-15-29)21-23(22)7-8-28(24-4-2-1-3-5-24)11-10-27-12-16-34-17-13-27/h1-5,22-23H,6-21H2,(H,31,32)/t22-,23+/m0/s1
InChIKeyRSUXFSCXLODOEI-XZOQPEGZSA-N
XLogP2.08
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 28960205
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
3-[N-(2-morpholin-4-ylethyl)anilino]propan-1-ol
CID 111543585
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (CID 163163254) is 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CCN(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RSUXFSCXLODOEI-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H40N4O5/c31-25(32)20-22-6-9-30(26(33)29-14-18-35-19-15-29)21-23(22)7-8-28(24-4-2-1-3-5-24)11-10-27-12-16-34-17-13-27/h1-5,22-23H,6-21H2,(H,31,32)/t22-,23+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 488.63 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163163254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).