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

C29H39N3O4 — CID 28960177

IUPAC2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C29H39N3O4/c33-28(21-24-7-3-1-4-8-24)32-14-11-25(22-29(34)35)26(23-32)12-13-31(27-9-5-2-6-10-27)16-15-30-17-19-36-20-18-30/h1-10,25-26H,11-23H2,(H,34,35)/t25-,26-/m0/s1
InChIKeyGWVMMZUGWZANSB-UIOOFZCWSA-N
MW493.65 g/mol
LogP3.40
Rot. Bonds11

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

2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (PubChem CID 28960177) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
PubChem CID28960177
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C29H39N3O4/c33-28(21-24-7-3-1-4-8-24)32-14-11-25(22-29(34)35)26(23-32)12-13-31(27-9-5-2-6-10-27)16-15-30-17-19-36-20-18-30/h1-10,25-26H,11-23H2,(H,34,35)/t25-,26-/m0/s1
InChIKeyGWVMMZUGWZANSB-UIOOFZCWSA-N
XLogP3.40
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (CID 28960177) is 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The InChIKey is GWVMMZUGWZANSB-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H39N3O4/c33-28(21-24-7-3-1-4-8-24)32-14-11-25(22-29(34)35)26(23-32)12-13-31(27-9-5-2-6-10-27)16-15-30-17-19-36-20-18-30/h1-10,25-26H,11-23H2,(H,34,35)/t25-,26-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid has a molecular weight of 493.65 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).