6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid

C23H29NO4 — CID 70690469

IUPAC6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H29NO4/c1-18(2)24(23(27)20-11-5-3-6-12-20)17-19-10-9-13-21(16-19)28-15-8-4-7-14-22(25)26/h3,5-6,9-13,16,18H,4,7-8,14-15,17H2,1-2H3,(H,25,26)
InChIKeyDNNRVOVKZGGBSE-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.76
Rot. Bonds11

About 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid

6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 70690469) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid
PubChem CID70690469
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H29NO4/c1-18(2)24(23(27)20-11-5-3-6-12-20)17-19-10-9-13-21(16-19)28-15-8-4-7-14-22(25)26/h3,5-6,9-13,16,18H,4,7-8,14-15,17H2,1-2H3,(H,25,26)
InChIKeyDNNRVOVKZGGBSE-UHFFFAOYSA-N
XLogP4.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
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 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid (CID 70690469) is 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccccc1.
What is the InChIKey of 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is DNNRVOVKZGGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-18(2)24(23(27)20-11-5-3-6-12-20)17-19-10-9-13-21(16-19)28-15-8-4-7-14-22(25)26/h3,5-6,9-13,16,18H,4,7-8,14-15,17H2,1-2H3,(H,25,26).
What are the key properties of 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid?
6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70690469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).