3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane

C15H25N3 — CID 64944972

IUPAC3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane
SMILESCCC1(C)CN(C(C)c2ccccn2)CCCN1
InChIInChI=1S/C15H25N3/c1-4-15(3)12-18(11-7-10-17-15)13(2)14-8-5-6-9-16-14/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3
InChIKeyLPRFBAIITNENOI-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.61
Rot. Bonds3

About 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane

3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane (PubChem CID 64944972) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane
PubChem CID64944972
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane
SMILESCCC1(C)CN(C(C)c2ccccn2)CCCN1
InChIInChI=1S/C15H25N3/c1-4-15(3)12-18(11-7-10-17-15)13(2)14-8-5-6-9-16-14/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3
InChIKeyLPRFBAIITNENOI-UHFFFAOYSA-N
XLogP2.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.61
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-(1-pyridin-2-ylethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane (CID 64944972) is 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane is CCC1(C)CN(C(C)c2ccccn2)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane?
The InChIKey is LPRFBAIITNENOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-15(3)12-18(11-7-10-17-15)13(2)14-8-5-6-9-16-14/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane has a molecular weight of 247.39 g/mol, XLogP of 2.61, 3 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-(1-pyridin-2-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64944972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).