bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid

C48H62N4O8 — CID 3048542

IUPACbis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid
SMILESCCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C23H30N2O2.C2H2O4/c2*1-3-22(26)25(21-12-8-5-9-13-21)19(2)18-24-16-14-23(27,15-17-24)20-10-6-4-7-11-20;3-1(4)2(5)6/h2*4-13,19,27H,3,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBNMYVFYYCVTQOL-UHFFFAOYSA-N
MW823.04 g/mol
LogP6.76
Rot. Bonds12

About bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid

bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid (PubChem CID 3048542) has the molecular formula C48H62N4O8 and a molecular weight of 823.04 g/mol. Its IUPAC name is bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid.

Molecular Properties

Compound Namebis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid
PubChem CID3048542
Molecular FormulaC48H62N4O8
Molecular Weight823.04 g/mol
Exact Mass822.46
IUPAC Namebis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid
SMILESCCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C23H30N2O2.C2H2O4/c2*1-3-22(26)25(21-12-8-5-9-13-21)19(2)18-24-16-14-23(27,15-17-24)20-10-6-4-7-11-20;3-1(4)2(5)6/h2*4-13,19,27H,3,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBNMYVFYYCVTQOL-UHFFFAOYSA-N
XLogP6.76
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 3060009
2,2,3,3,3-pentadeuterio-N-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide;hydrochloride
CID 71751493
N-(4-methoxyphenyl)-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 24843780
1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate
CID 21127290
2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]isoindole-1,3-dione
CID 3310729
1-(cyclopropylmethyl)-4-phenylpiperidin-4-ol
CID 3064338
2-[4-hydroxy-4-(4-phenylphenyl)piperidin-1-yl]-1-phenylethanone
CID 23383913
N-(1-ethyl-4-methylpiperidin-4-yl)-N-phenylpropanamide
CID 58673088
1-(2,3-dihydro-1H-inden-2-yl)-4-phenylpiperidin-4-ol;propanoic acid;hydrochloride
CID 21151547
1-(2-aminoethyl)-4-phenylpiperidin-4-ol
CID 15289503
N-[(1R)-1-[(3R)-1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-3-yl]ethyl]-N-phenylpropanamide
CID 10199807
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 70734009

Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid?
The IUPAC name of bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid (CID 3048542) is bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid.
What is the SMILES notation for bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid?
The canonical SMILES for bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid is CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid?
The InChIKey is BNMYVFYYCVTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N2O2.C2H2O4/c2*1-3-22(26)25(21-12-8-5-9-13-21)19(2)18-24-16-14-23(27,15-17-24)20-10-6-4-7-11-20;3-1(4)2(5)6/h2*4-13,19,27H,3,14-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid?
bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid has a molecular weight of 823.04 g/mol, XLogP of 6.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid is sourced from PubChem (CID 3048542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).