4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile

C14H19N3 — CID 123812276

IUPAC4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2=NC=CCC=C2)CC1
InChIInChI=1S/C14H19N3/c1-2-17-10-7-14(12-15,8-11-17)13-6-4-3-5-9-16-13/h4-6,9H,2-3,7-8,10-11H2,1H3
InChIKeyUTCRFZOCAMDRCP-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.53
Rot. Bonds2

About 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile

4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile (PubChem CID 123812276) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile
PubChem CID123812276
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2=NC=CCC=C2)CC1
InChIInChI=1S/C14H19N3/c1-2-17-10-7-14(12-15,8-11-17)13-6-4-3-5-9-16-13/h4-6,9H,2-3,7-8,10-11H2,1H3
InChIKeyUTCRFZOCAMDRCP-UHFFFAOYSA-N
XLogP2.53
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile (CID 123812276) is 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile is CCN1CCC(C#N)(C2=NC=CCC=C2)CC1.
What is the InChIKey of 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile?
The InChIKey is UTCRFZOCAMDRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-17-10-7-14(12-15,8-11-17)13-6-4-3-5-9-16-13/h4-6,9H,2-3,7-8,10-11H2,1H3.
What are the key properties of 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile?
4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-azepin-7-yl)-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 123812276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).