6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid

C27H40N2O2 — CID 142707473

IUPAC6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid
SMILESCC1CCCCN1CCCN(CCCCCC(=O)O)CCc1cccc2ccccc12
InChIInChI=1S/C27H40N2O2/c1-23-11-6-8-20-29(23)21-10-19-28(18-7-2-3-16-27(30)31)22-17-25-14-9-13-24-12-4-5-15-26(24)25/h4-5,9,12-15,23H,2-3,6-8,10-11,16-22H2,1H3,(H,30,31)
InChIKeyWTHJAYBHNKTVJD-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.59
Rot. Bonds13

About 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid

6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid (PubChem CID 142707473) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid
PubChem CID142707473
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid
SMILESCC1CCCCN1CCCN(CCCCCC(=O)O)CCc1cccc2ccccc12
InChIInChI=1S/C27H40N2O2/c1-23-11-6-8-20-29(23)21-10-19-28(18-7-2-3-16-27(30)31)22-17-25-14-9-13-24-12-4-5-15-26(24)25/h4-5,9,12-15,23H,2-3,6-8,10-11,16-22H2,1H3,(H,30,31)
InChIKeyWTHJAYBHNKTVJD-UHFFFAOYSA-N
XLogP5.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.59
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-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid?
The IUPAC name of 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid (CID 142707473) is 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid.
What is the SMILES notation for 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid?
The canonical SMILES for 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid is CC1CCCCN1CCCN(CCCCCC(=O)O)CCc1cccc2ccccc12.
What is the InChIKey of 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid?
The InChIKey is WTHJAYBHNKTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-23-11-6-8-20-29(23)21-10-19-28(18-7-2-3-16-27(30)31)22-17-25-14-9-13-24-12-4-5-15-26(24)25/h4-5,9,12-15,23H,2-3,6-8,10-11,16-22H2,1H3,(H,30,31).
What are the key properties of 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid?
6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid has a molecular weight of 424.63 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpiperidin-1-yl)propyl-(2-naphthalen-1-ylethyl)amino]hexanoic acid is sourced from PubChem (CID 142707473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).