1-(1,2-dihydropyridin-4-yl)-1,4-diazepane

C10H17N3 — CID 86340381

IUPAC1-(1,2-dihydropyridin-4-yl)-1,4-diazepane
SMILESC1=CC(N2CCCNCC2)=CCN1
InChIInChI=1S/C10H17N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5,11-12H,1,4,6-9H2
InChIKeyMOPJDUHUZFCFMB-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.28
Rot. Bonds1

About 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane

1-(1,2-dihydropyridin-4-yl)-1,4-diazepane (PubChem CID 86340381) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1,2-dihydropyridin-4-yl)-1,4-diazepane
PubChem CID86340381
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-(1,2-dihydropyridin-4-yl)-1,4-diazepane
SMILESC1=CC(N2CCCNCC2)=CCN1
InChIInChI=1S/C10H17N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5,11-12H,1,4,6-9H2
InChIKeyMOPJDUHUZFCFMB-UHFFFAOYSA-N
XLogP0.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane (CID 86340381) is 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane is C1=CC(N2CCCNCC2)=CCN1.
What is the InChIKey of 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane?
The InChIKey is MOPJDUHUZFCFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5,11-12H,1,4,6-9H2.
What are the key properties of 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane?
1-(1,2-dihydropyridin-4-yl)-1,4-diazepane has a molecular weight of 179.27 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydropyridin-4-yl)-1,4-diazepane is sourced from PubChem (CID 86340381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).