4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate

C16H27N2O5S- — CID 170709353

IUPAC4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate
SMILESCC(C)C#CCOCCOCCNC(=O)C1CCN(S(=O)[O-])CC1
InChIInChI=1S/C16H28N2O5S/c1-14(2)4-3-10-22-12-13-23-11-7-17-16(19)15-5-8-18(9-6-15)24(20)21/h14-15H,5-13H2,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyYODHBWCFCGTWAJ-UHFFFAOYSA-M
MW359.47 g/mol
LogP0.30
Rot. Bonds9

About 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate

4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate (PubChem CID 170709353) has the molecular formula C16H27N2O5S- and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate.

Molecular Properties

Compound Name4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate
PubChem CID170709353
Molecular FormulaC16H27N2O5S-
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC Name4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate
SMILESCC(C)C#CCOCCOCCNC(=O)C1CCN(S(=O)[O-])CC1
InChIInChI=1S/C16H28N2O5S/c1-14(2)4-3-10-22-12-13-23-11-7-17-16(19)15-5-8-18(9-6-15)24(20)21/h14-15H,5-13H2,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyYODHBWCFCGTWAJ-UHFFFAOYSA-M
XLogP0.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 168959349
4-N-[2-(4,4-dimethylpent-2-ynoxy)ethyl]-1-N-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
CID 166497237
ethane;1-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]piperidine-4-carboxamide
CID 177054985
N-(2-butoxyethyl)-1-ethylpiperidine-4-carboxamide
CID 176985091
molecular hydrogen;N-[2-[3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propoxy]ethyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 176986324
N-[2-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethoxy]ethyl]propan-2-amine;molecular hydrogen
CID 166554710
ethane;N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylcyclohexane-1-carboxamide
CID 177357452
ethane;N-ethyl-2-(4-methylpent-2-ynoxy)ethanamine
CID 170709372
N-[2-[2-[2-oxo-2-(4-propan-2-ylpiperidin-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ide-4-carboxamide;vanadium
CID 176983595
N-[2-[2-(dimethylamino)ethoxy]ethyl]cyclohexanecarboxamide
CID 176960465
N-[2-[2-[2-(cyclopentylamino)ethoxy]ethoxy]ethyl]cyclopentanecarboxamide
CID 166816681
4-amino-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
CID 113264018

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate?
The IUPAC name of 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate (CID 170709353) is 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate.
What is the SMILES notation for 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate?
The canonical SMILES for 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate is CC(C)C#CCOCCOCCNC(=O)C1CCN(S(=O)[O-])CC1.
What is the InChIKey of 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate?
The InChIKey is YODHBWCFCGTWAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28N2O5S/c1-14(2)4-3-10-22-12-13-23-11-7-17-16(19)15-5-8-18(9-6-15)24(20)21/h14-15H,5-13H2,1-2H3,(H,17,19)(H,20,21)/p-1.
What are the key properties of 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate?
4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate has a molecular weight of 359.47 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethylcarbamoyl]piperidine-1-sulfinate is sourced from PubChem (CID 170709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).