[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate

C26H34N2O3 — CID 10002370

IUPAC[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
SMILESCCC(=O)O[C@@H](CN1CC[C@H](N(C(=O)CC)c2ccccc2)[C@@H](C)C1)c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-4-25(29)28(22-14-10-7-11-15-22)23-16-17-27(18-20(23)3)19-24(31-26(30)5-2)21-12-8-6-9-13-21/h6-15,20,23-24H,4-5,16-19H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyIBWOACUXENCDPZ-OYDLWJJNSA-N
MW422.57 g/mol
LogP4.83
Rot. Bonds8

About [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate

[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate (PubChem CID 10002370) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate.

Molecular Properties

Compound Name[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
PubChem CID10002370
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
SMILESCCC(=O)O[C@@H](CN1CC[C@H](N(C(=O)CC)c2ccccc2)[C@@H](C)C1)c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-4-25(29)28(22-14-10-7-11-15-22)23-16-17-27(18-20(23)3)19-24(31-26(30)5-2)21-12-8-6-9-13-21/h6-15,20,23-24H,4-5,16-19H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyIBWOACUXENCDPZ-OYDLWJJNSA-N
XLogP4.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
CID 57141951
[1-phenyl-2-[3-[(N-propanoylanilino)methyl]piperidin-1-yl]ethyl] propanoate
CID 20598068
N-[(3S,4R)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 101127413
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 100943642
N-[3-methyl-1-(1-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 23623859
N-[(3R,4S)-3-methoxy-1-(1-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 86744623
N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
CID 24834370
N-[3-methyl-1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]-N-phenylpropanamide
CID 53316367
N-[1-[3-[benzenesulfonyl(methyl)amino]-3-phenylpropyl]piperidin-4-yl]-N-phenylpropanamide
CID 10324369
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
2-methoxy-N-[(3S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 18602333
N-[(3R,4S)-3-butyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53344605

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate?
The IUPAC name of [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate (CID 10002370) is [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate.
What is the SMILES notation for [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate?
The canonical SMILES for [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate is CCC(=O)O[C@@H](CN1CC[C@H](N(C(=O)CC)c2ccccc2)[C@@H](C)C1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate?
The InChIKey is IBWOACUXENCDPZ-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-25(29)28(22-14-10-7-11-15-22)23-16-17-27(18-20(23)3)19-24(31-26(30)5-2)21-12-8-6-9-13-21/h6-15,20,23-24H,4-5,16-19H2,1-3H3/t20-,23-,24-/m0/s1.
What are the key properties of [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate?
[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate has a molecular weight of 422.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate is sourced from PubChem (CID 10002370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).