[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate

C17H21ClN2O2 — CID 91013339

IUPAC[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(CCC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-17(21)22-16-9-12-20(13-10-16)11-3-2-4-14-5-7-15(18)8-6-14/h5-8,16H,3,9-13H2,1H3,(H,19,21)
InChIKeyKEJNBJVWGRQSPA-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.90
Rot. Bonds3

About [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate

[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate (PubChem CID 91013339) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate
PubChem CID91013339
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(CCC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-17(21)22-16-9-12-20(13-10-16)11-3-2-4-14-5-7-15(18)8-6-14/h5-8,16H,3,9-13H2,1H3,(H,19,21)
InChIKeyKEJNBJVWGRQSPA-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate?
The IUPAC name of [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate (CID 91013339) is [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate.
What is the SMILES notation for [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate?
The canonical SMILES for [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate is CNC(=O)OC1CCN(CCC#Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate?
The InChIKey is KEJNBJVWGRQSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-19-17(21)22-16-9-12-20(13-10-16)11-3-2-4-14-5-7-15(18)8-6-14/h5-8,16H,3,9-13H2,1H3,(H,19,21).
What are the key properties of [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate?
[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate has a molecular weight of 320.82 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate is sourced from PubChem (CID 91013339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).