3-chloro-1-(1-ethylpiperidin-4-yl)azepine

C13H19ClN2 — CID 174405399

IUPAC3-chloro-1-(1-ethylpiperidin-4-yl)azepine
SMILESCCN1CCC(N2C=CC=CC(Cl)=C2)CC1
InChIInChI=1S/C13H19ClN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyBXBJOHNYGWBFLQ-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.94
Rot. Bonds2

About 3-chloro-1-(1-ethylpiperidin-4-yl)azepine

3-chloro-1-(1-ethylpiperidin-4-yl)azepine (PubChem CID 174405399) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-chloro-1-(1-ethylpiperidin-4-yl)azepine.

Molecular Properties

Compound Name3-chloro-1-(1-ethylpiperidin-4-yl)azepine
PubChem CID174405399
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name3-chloro-1-(1-ethylpiperidin-4-yl)azepine
SMILESCCN1CCC(N2C=CC=CC(Cl)=C2)CC1
InChIInChI=1S/C13H19ClN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyBXBJOHNYGWBFLQ-UHFFFAOYSA-N
XLogP2.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Ethylpiperidin-4-yl)-3-fluoroazepine
CID 174423793
1-(1-methylpiperidin-4-yl)-2H-pyridine
CID 18335516
N-ethenyl-1-methyl-N-[(Z)-prop-1-enyl]piperidin-4-amine
CID 142164299
N-ethyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methylpiperidin-4-amine
CID 143603230
N,N-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-amine
CID 167150955
1-(1-Ethylpiperidin-4-yl)-2,7-dihydroazepine
CID 171083952
N-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-N,1-dimethylpiperidin-4-amine
CID 171500560
3,4,6-trideuterio-1-(1-methylpiperidin-4-yl)-2H-pyridine
CID 175785192

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-ethylpiperidin-4-yl)azepine?
The IUPAC name of 3-chloro-1-(1-ethylpiperidin-4-yl)azepine (CID 174405399) is 3-chloro-1-(1-ethylpiperidin-4-yl)azepine.
What is the SMILES notation for 3-chloro-1-(1-ethylpiperidin-4-yl)azepine?
The canonical SMILES for 3-chloro-1-(1-ethylpiperidin-4-yl)azepine is CCN1CCC(N2C=CC=CC(Cl)=C2)CC1.
What is the InChIKey of 3-chloro-1-(1-ethylpiperidin-4-yl)azepine?
The InChIKey is BXBJOHNYGWBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3.
What are the key properties of 3-chloro-1-(1-ethylpiperidin-4-yl)azepine?
3-chloro-1-(1-ethylpiperidin-4-yl)azepine has a molecular weight of 238.76 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-ethylpiperidin-4-yl)azepine is sourced from PubChem (CID 174405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).