1-ethyl-4-pyridin-3-yl-1,4-diazepane

C12H19N3 — CID 22478498

IUPAC1-ethyl-4-pyridin-3-yl-1,4-diazepane
SMILESCCN1CCCN(c2cccnc2)CC1
InChIInChI=1S/C12H19N3/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyOJLZKNXSWYJFRQ-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.61
Rot. Bonds2

About 1-ethyl-4-pyridin-3-yl-1,4-diazepane

1-ethyl-4-pyridin-3-yl-1,4-diazepane (PubChem CID 22478498) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 1-ethyl-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-pyridin-3-yl-1,4-diazepane
PubChem CID22478498
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name1-ethyl-4-pyridin-3-yl-1,4-diazepane
SMILESCCN1CCCN(c2cccnc2)CC1
InChIInChI=1S/C12H19N3/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyOJLZKNXSWYJFRQ-UHFFFAOYSA-N
XLogP1.61
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-ethyl-4-pyridin-3-yl-1,4-diazepane (CID 22478498) is 1-ethyl-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-pyridin-3-yl-1,4-diazepane is CCN1CCCN(c2cccnc2)CC1.
What is the InChIKey of 1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is OJLZKNXSWYJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12/h3,5-6,11H,2,4,7-10H2,1H3.
What are the key properties of 1-ethyl-4-pyridin-3-yl-1,4-diazepane?
1-ethyl-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 205.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 22478498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).