1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone

C13H20N4O — CID 104533805

IUPAC1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCNc1cncc(N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C13H20N4O/c1-11(18)16-4-3-5-17(7-6-16)13-8-12(14-2)9-15-10-13/h8-10,14H,3-7H2,1-2H3
InChIKeyCNJSPVIEPYJRQU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.18
Rot. Bonds2

About 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone

1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 104533805) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID104533805
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCNc1cncc(N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C13H20N4O/c1-11(18)16-4-3-5-17(7-6-16)13-8-12(14-2)9-15-10-13/h8-10,14H,3-7H2,1-2H3
InChIKeyCNJSPVIEPYJRQU-UHFFFAOYSA-N
XLogP1.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 104533805) is 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone is CNc1cncc(N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is CNJSPVIEPYJRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(18)16-4-3-5-17(7-6-16)13-8-12(14-2)9-15-10-13/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(methylamino)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 104533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).