3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile

C11H17N3 — CID 114508078

IUPAC3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile
SMILESC#CCNC1(C#N)CCNCC1CC
InChIInChI=1S/C11H17N3/c1-3-6-14-11(9-12)5-7-13-8-10(11)4-2/h1,10,13-14H,4-8H2,2H3
InChIKeyDQYWKDQDADHXNR-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.49
Rot. Bonds3

About 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile

3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile (PubChem CID 114508078) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile
PubChem CID114508078
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile
SMILESC#CCNC1(C#N)CCNCC1CC
InChIInChI=1S/C11H17N3/c1-3-6-14-11(9-12)5-7-13-8-10(11)4-2/h1,10,13-14H,4-8H2,2H3
InChIKeyDQYWKDQDADHXNR-UHFFFAOYSA-N
XLogP0.49
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile?
The IUPAC name of 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile (CID 114508078) is 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile.
What is the SMILES notation for 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile?
The canonical SMILES for 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile is C#CCNC1(C#N)CCNCC1CC.
What is the InChIKey of 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile?
The InChIKey is DQYWKDQDADHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-3-6-14-11(9-12)5-7-13-8-10(11)4-2/h1,10,13-14H,4-8H2,2H3.
What are the key properties of 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile?
3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile has a molecular weight of 191.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(prop-2-ynylamino)piperidine-4-carbonitrile is sourced from PubChem (CID 114508078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).