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

C14H23N3 — CID 107586903

IUPAC3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
SMILESCCC1(C)CN(c2cncc(C)c2)CCCN1
InChIInChI=1S/C14H23N3/c1-4-14(3)11-17(7-5-6-16-14)13-8-12(2)9-15-10-13/h8-10,16H,4-7,11H2,1-3H3
InChIKeyGQVVCUJUNWQWCG-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.36
Rot. Bonds2

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

3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane (PubChem CID 107586903) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
PubChem CID107586903
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
SMILESCCC1(C)CN(c2cncc(C)c2)CCCN1
InChIInChI=1S/C14H23N3/c1-4-14(3)11-17(7-5-6-16-14)13-8-12(2)9-15-10-13/h8-10,16H,4-7,11H2,1-3H3
InChIKeyGQVVCUJUNWQWCG-UHFFFAOYSA-N
XLogP2.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane (CID 107586903) is 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane is CCC1(C)CN(c2cncc(C)c2)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is GQVVCUJUNWQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-4-14(3)11-17(7-5-6-16-14)13-8-12(2)9-15-10-13/h8-10,16H,4-7,11H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 233.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 107586903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).