N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide

C38H68N2O3 — CID 123562079

IUPACN-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCNC(=O)C(Cc1ccc(O)c(C)c1)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H68N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-39-38(43)35(32-34-28-29-36(41)33(3)31-34)40-37(42)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-29,31,35,41H,4-27,30,32H2,1-3H3,(H,39,43)(H,40,42)
InChIKeyJGEZXPFVLSQBMK-UHFFFAOYSA-N
MW600.97 g/mol
LogP10.25
Rot. Bonds29

About N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide

N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide (PubChem CID 123562079) has the molecular formula C38H68N2O3 and a molecular weight of 600.97 g/mol. Its IUPAC name is N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
PubChem CID123562079
Molecular FormulaC38H68N2O3
Molecular Weight600.97 g/mol
Exact Mass600.52
IUPAC NameN-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCNC(=O)C(Cc1ccc(O)c(C)c1)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H68N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-39-38(43)35(32-34-28-29-36(41)33(3)31-34)40-37(42)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-29,31,35,41H,4-27,30,32H2,1-3H3,(H,39,43)(H,40,42)
InChIKeyJGEZXPFVLSQBMK-UHFFFAOYSA-N
XLogP10.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide?
The IUPAC name of N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide (CID 123562079) is N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide.
What is the SMILES notation for N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide?
The canonical SMILES for N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide is CCCCCCCCCCCCCCNC(=O)C(Cc1ccc(O)c(C)c1)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide?
The InChIKey is JGEZXPFVLSQBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-39-38(43)35(32-34-28-29-36(41)33(3)31-34)40-37(42)27-25-23-21-19-17-15-13-11-9-7-5-2/h28-29,31,35,41H,4-27,30,32H2,1-3H3,(H,39,43)(H,40,42).
What are the key properties of N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide?
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide has a molecular weight of 600.97 g/mol, XLogP of 10.25, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide is sourced from PubChem (CID 123562079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).