1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid

C19H28N2O3 — CID 57050550

IUPAC1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCC(C)C=C(NOCCN1CCCC(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C19H28N2O3/c1-15(2)13-18(16-7-4-3-5-8-16)20-24-12-11-21-10-6-9-17(14-21)19(22)23/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3,(H,22,23)
InChIKeyPYVATRGWFQHSMK-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.00
Rot. Bonds8

About 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 57050550) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID57050550
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCC(C)C=C(NOCCN1CCCC(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C19H28N2O3/c1-15(2)13-18(16-7-4-3-5-8-16)20-24-12-11-21-10-6-9-17(14-21)19(22)23/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3,(H,22,23)
InChIKeyPYVATRGWFQHSMK-UHFFFAOYSA-N
XLogP3.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
CID 57226280
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 67713574
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155524811
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid (CID 57050550) is 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid is CC(C)C=C(NOCCN1CCCC(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is PYVATRGWFQHSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15(2)13-18(16-7-4-3-5-8-16)20-24-12-11-21-10-6-9-17(14-21)19(22)23/h3-5,7-8,13,15,17,20H,6,9-12,14H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methyl-1-phenylbut-1-enyl)amino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 57050550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).