ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

C39H56N2O5 — CID 174511108

IUPACethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CCCCCCCCOC(=O)c1ccccc1O.CCO
InChIInChI=1S/C22H28N2O.C15H22O3.C2H6O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16;1-2-3/h3-12,21H,2,13-18H2,1H3;7-8,10-11,16H,2-6,9,12H2,1H3;3H,2H2,1H3
InChIKeyKYAOLTWAOJBOLQ-UHFFFAOYSA-N
MW632.89 g/mol
LogP8.04
Rot. Bonds14

About ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (PubChem CID 174511108) has the molecular formula C39H56N2O5 and a molecular weight of 632.89 g/mol. Its IUPAC name is ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Nameethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
PubChem CID174511108
Molecular FormulaC39H56N2O5
Molecular Weight632.89 g/mol
Exact Mass632.42
IUPAC Nameethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CCCCCCCCOC(=O)c1ccccc1O.CCO
InChIInChI=1S/C22H28N2O.C15H22O3.C2H6O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16;1-2-3/h3-12,21H,2,13-18H2,1H3;7-8,10-11,16H,2-6,9,12H2,1H3;3H,2H2,1H3
InChIKeyKYAOLTWAOJBOLQ-UHFFFAOYSA-N
XLogP8.04
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The IUPAC name of ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (CID 174511108) is ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The canonical SMILES for ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CCCCCCCCOC(=O)c1ccccc1O.CCO.
What is the InChIKey of ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The InChIKey is KYAOLTWAOJBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C15H22O3.C2H6O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16;1-2-3/h3-12,21H,2,13-18H2,1H3;7-8,10-11,16H,2-6,9,12H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide has a molecular weight of 632.89 g/mol, XLogP of 8.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;octyl 2-hydroxybenzoate;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 174511108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).