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

C11H17N3 — CID 22053518

IUPAC1-methyl-4-pyridin-3-yl-1,4-diazepane
SMILESCN1CCCN(c2cccnc2)CC1
InChIInChI=1S/C11H17N3/c1-13-6-3-7-14(9-8-13)11-4-2-5-12-10-11/h2,4-5,10H,3,6-9H2,1H3
InChIKeyOXCIHVBAXPHXPZ-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.22
Rot. Bonds1

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

1-methyl-4-pyridin-3-yl-1,4-diazepane (PubChem CID 22053518) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-methyl-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-pyridin-3-yl-1,4-diazepane
PubChem CID22053518
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-methyl-4-pyridin-3-yl-1,4-diazepane
SMILESCN1CCCN(c2cccnc2)CC1
InChIInChI=1S/C11H17N3/c1-13-6-3-7-14(9-8-13)11-4-2-5-12-10-11/h2,4-5,10H,3,6-9H2,1H3
InChIKeyOXCIHVBAXPHXPZ-UHFFFAOYSA-N
XLogP1.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-methyl-4-pyridin-3-yl-1,4-diazepane (CID 22053518) is 1-methyl-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-pyridin-3-yl-1,4-diazepane is CN1CCCN(c2cccnc2)CC1.
What is the InChIKey of 1-methyl-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is OXCIHVBAXPHXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-13-6-3-7-14(9-8-13)11-4-2-5-12-10-11/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 1-methyl-4-pyridin-3-yl-1,4-diazepane?
1-methyl-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 191.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 22053518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).