1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile

C13H21N3 — CID 123828762

IUPAC1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile
SMILES[H]/N=C/CC=CCC1(C#N)CCN(CC)CC1
InChIInChI=1S/C13H21N3/c1-2-16-10-7-13(12-15,8-11-16)6-4-3-5-9-14/h3-4,9,14H,2,5-8,10-11H2,1H3/b4-3?,14-9+
InChIKeyPWQSRUZFXYLAAW-MTQIQZDPSA-N
MW219.33 g/mol
LogP2.60
Rot. Bonds5

About 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile

1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile (PubChem CID 123828762) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile
PubChem CID123828762
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile
SMILES[H]/N=C/CC=CCC1(C#N)CCN(CC)CC1
InChIInChI=1S/C13H21N3/c1-2-16-10-7-13(12-15,8-11-16)6-4-3-5-9-14/h3-4,9,14H,2,5-8,10-11H2,1H3/b4-3?,14-9+
InChIKeyPWQSRUZFXYLAAW-MTQIQZDPSA-N
XLogP2.60
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile?
The IUPAC name of 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile (CID 123828762) is 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile is [H]/N=C/CC=CCC1(C#N)CCN(CC)CC1.
What is the InChIKey of 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile?
The InChIKey is PWQSRUZFXYLAAW-MTQIQZDPSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-16-10-7-13(12-15,8-11-16)6-4-3-5-9-14/h3-4,9,14H,2,5-8,10-11H2,1H3/b4-3?,14-9+.
What are the key properties of 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile?
1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(5-iminopent-2-enyl)piperidine-4-carbonitrile is sourced from PubChem (CID 123828762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).