4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid

C17H32N2O3 — CID 169082018

IUPAC4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid
SMILESCC1CC(OCCCC2CCC(N)CC2)CC(C)N1C(=O)O
InChIInChI=1S/C17H32N2O3/c1-12-10-16(11-13(2)19(12)17(20)21)22-9-3-4-14-5-7-15(18)8-6-14/h12-16H,3-11,18H2,1-2H3,(H,20,21)
InChIKeyGNBANHLYQKKLDG-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.22
Rot. Bonds5

About 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid

4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid (PubChem CID 169082018) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid
PubChem CID169082018
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid
SMILESCC1CC(OCCCC2CCC(N)CC2)CC(C)N1C(=O)O
InChIInChI=1S/C17H32N2O3/c1-12-10-16(11-13(2)19(12)17(20)21)22-9-3-4-14-5-7-15(18)8-6-14/h12-16H,3-11,18H2,1-2H3,(H,20,21)
InChIKeyGNBANHLYQKKLDG-UHFFFAOYSA-N
XLogP3.22
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid (CID 169082018) is 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid is CC1CC(OCCCC2CCC(N)CC2)CC(C)N1C(=O)O.
What is the InChIKey of 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid?
The InChIKey is GNBANHLYQKKLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-12-10-16(11-13(2)19(12)17(20)21)22-9-3-4-14-5-7-15(18)8-6-14/h12-16H,3-11,18H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid?
4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminocyclohexyl)propoxy]-2,6-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 169082018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).