3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine

C14H23N3 — CID 123995864

IUPAC3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine
SMILESCC1C=NC=C/C(=N\C2CCN(C)CC2)C1C
InChIInChI=1S/C14H23N3/c1-11-10-15-7-4-14(12(11)2)16-13-5-8-17(3)9-6-13/h4,7,10-13H,5-6,8-9H2,1-3H3/b16-14+
InChIKeyCBGRVHUDKGCASY-JQIJEIRASA-N
MW233.36 g/mol
LogP2.39
Rot. Bonds1

About 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine

3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine (PubChem CID 123995864) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine.

Molecular Properties

Compound Name3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine
PubChem CID123995864
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine
SMILESCC1C=NC=C/C(=N\C2CCN(C)CC2)C1C
InChIInChI=1S/C14H23N3/c1-11-10-15-7-4-14(12(11)2)16-13-5-8-17(3)9-6-13/h4,7,10-13H,5-6,8-9H2,1-3H3/b16-14+
InChIKeyCBGRVHUDKGCASY-JQIJEIRASA-N
XLogP2.39
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine?
The IUPAC name of 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine (CID 123995864) is 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine.
What is the SMILES notation for 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine?
The canonical SMILES for 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine is CC1C=NC=C/C(=N\C2CCN(C)CC2)C1C.
What is the InChIKey of 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine?
The InChIKey is CBGRVHUDKGCASY-JQIJEIRASA-N. The full InChI is InChI=1S/C14H23N3/c1-11-10-15-7-4-14(12(11)2)16-13-5-8-17(3)9-6-13/h4,7,10-13H,5-6,8-9H2,1-3H3/b16-14+.
What are the key properties of 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine?
3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine has a molecular weight of 233.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydroazepin-5-imine is sourced from PubChem (CID 123995864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).