5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane

C14H23N3 — CID 114957425

IUPAC5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1CCN(Cc2cnccc2C)CCN1
InChIInChI=1S/C14H23N3/c1-3-14-5-8-17(9-7-16-14)11-13-10-15-6-4-12(13)2/h4,6,10,14,16H,3,5,7-9,11H2,1-2H3
InChIKeyQFEUXTAZKRAJBN-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.96
Rot. Bonds3

About 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane

5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane (PubChem CID 114957425) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane
PubChem CID114957425
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1CCN(Cc2cnccc2C)CCN1
InChIInChI=1S/C14H23N3/c1-3-14-5-8-17(9-7-16-14)11-13-10-15-6-4-12(13)2/h4,6,10,14,16H,3,5,7-9,11H2,1-2H3
InChIKeyQFEUXTAZKRAJBN-UHFFFAOYSA-N
XLogP1.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane (CID 114957425) is 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane is CCC1CCN(Cc2cnccc2C)CCN1.
What is the InChIKey of 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is QFEUXTAZKRAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-14-5-8-17(9-7-16-14)11-13-10-15-6-4-12(13)2/h4,6,10,14,16H,3,5,7-9,11H2,1-2H3.
What are the key properties of 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane?
5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 233.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 114957425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).