1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one

C12H18N4O — CID 83127452

IUPAC1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
SMILESCC(N)c1ccc(N2CCNC(=O)CC2)cn1
InChIInChI=1S/C12H18N4O/c1-9(13)11-3-2-10(8-15-11)16-6-4-12(17)14-5-7-16/h2-3,8-9H,4-7,13H2,1H3,(H,14,17)
InChIKeyMTLZWQIZHHIJQB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.43
Rot. Bonds2

About 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one

1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one (PubChem CID 83127452) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
PubChem CID83127452
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
SMILESCC(N)c1ccc(N2CCNC(=O)CC2)cn1
InChIInChI=1S/C12H18N4O/c1-9(13)11-3-2-10(8-15-11)16-6-4-12(17)14-5-7-16/h2-3,8-9H,4-7,13H2,1H3,(H,14,17)
InChIKeyMTLZWQIZHHIJQB-UHFFFAOYSA-N
XLogP0.43
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
(1R)-1-[5-(azepan-1-yl)-2-pyridinyl]ethanamine
CID 83123042
1-[6-[1-(propylamino)propyl]-3-pyridinyl]-1,4-diazepan-5-one
CID 115939578
4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-2-one
CID 83131847
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83122375
1-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]ethanamine
CID 103496947
1-[6-(1-aminoethyl)-3-pyridinyl]piperidin-4-ol
CID 83122211
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941118
(1R)-1-[5-[4-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]ethanamine
CID 83122532
(1R)-1-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]ethanamine
CID 83122006
1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]piperidine-4-carboxamide
CID 83122876
1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 114083488

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one (CID 83127452) is 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one is CC(N)c1ccc(N2CCNC(=O)CC2)cn1.
What is the InChIKey of 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is MTLZWQIZHHIJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(13)11-3-2-10(8-15-11)16-6-4-12(17)14-5-7-16/h2-3,8-9H,4-7,13H2,1H3,(H,14,17).
What are the key properties of 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one?
1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 234.30 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 83127452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).