4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one

C13H20N4O — CID 104535015

IUPAC4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one
SMILESCCCNc1cncc(N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H20N4O/c1-2-4-15-11-7-12(9-14-8-11)17-6-3-5-16-13(18)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,18)
InChIKeyMKOUCVXLOROSPU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.23
Rot. Bonds4

About 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one

4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one (PubChem CID 104535015) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one
PubChem CID104535015
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one
SMILESCCCNc1cncc(N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H20N4O/c1-2-4-15-11-7-12(9-14-8-11)17-6-3-5-16-13(18)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,18)
InChIKeyMKOUCVXLOROSPU-UHFFFAOYSA-N
XLogP1.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one (CID 104535015) is 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one is CCCNc1cncc(N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is MKOUCVXLOROSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-4-15-11-7-12(9-14-8-11)17-6-3-5-16-13(18)10-17/h7-9,15H,2-6,10H2,1H3,(H,16,18).
What are the key properties of 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one?
4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 104535015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).