1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile

C12H23N3O — CID 28702977

IUPAC1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(NCCCOC)CC1
InChIInChI=1S/C12H23N3O/c1-3-15-8-5-12(11-13,6-9-15)14-7-4-10-16-2/h14H,3-10H2,1-2H3
InChIKeyPVCDGVIFEGTXKI-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.99
Rot. Bonds6

About 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile

1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile (PubChem CID 28702977) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile
PubChem CID28702977
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(NCCCOC)CC1
InChIInChI=1S/C12H23N3O/c1-3-15-8-5-12(11-13,6-9-15)14-7-4-10-16-2/h14H,3-10H2,1-2H3
InChIKeyPVCDGVIFEGTXKI-UHFFFAOYSA-N
XLogP0.99
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile?
The IUPAC name of 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile (CID 28702977) is 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile is CCN1CCC(C#N)(NCCCOC)CC1.
What is the InChIKey of 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile?
The InChIKey is PVCDGVIFEGTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-15-8-5-12(11-13,6-9-15)14-7-4-10-16-2/h14H,3-10H2,1-2H3.
What are the key properties of 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile?
1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile has a molecular weight of 225.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-methoxypropylamino)piperidine-4-carbonitrile is sourced from PubChem (CID 28702977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).