4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid

C17H26N2O3S — CID 68711509

IUPAC4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
SMILESCS(=O)c1ccc(CNCCCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-23(22)16-6-4-15(5-7-16)13-18-10-2-3-14-8-11-19(12-9-14)17(20)21/h4-7,14,18H,2-3,8-13H2,1H3,(H,20,21)
InChIKeyNNMATFKBSZTQEF-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.68
Rot. Bonds7

About 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid

4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid (PubChem CID 68711509) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
PubChem CID68711509
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
SMILESCS(=O)c1ccc(CNCCCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-23(22)16-6-4-15(5-7-16)13-18-10-2-3-14-8-11-19(12-9-14)17(20)21/h4-7,14,18H,2-3,8-13H2,1H3,(H,20,21)
InChIKeyNNMATFKBSZTQEF-UHFFFAOYSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.68
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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Related Compounds

4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
CID 141164995
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115685471
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115682820
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
N-benzyl-4-cyclopropylbutan-1-amine
CID 165438994
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid (CID 68711509) is 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid is CS(=O)c1ccc(CNCCCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid?
The InChIKey is NNMATFKBSZTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-23(22)16-6-4-15(5-7-16)13-18-10-2-3-14-8-11-19(12-9-14)17(20)21/h4-7,14,18H,2-3,8-13H2,1H3,(H,20,21).
What are the key properties of 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid?
4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68711509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).