1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one

C13H25N3O — CID 62210868

IUPAC1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one
SMILESO=C(CCC1CCCCN1)N1CCCNCC1
InChIInChI=1S/C13H25N3O/c17-13(16-10-3-7-14-9-11-16)6-5-12-4-1-2-8-15-12/h12,14-15H,1-11H2
InChIKeyNGZQBFARBYBCFI-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.73
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one

1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one (PubChem CID 62210868) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one
PubChem CID62210868
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one
SMILESO=C(CCC1CCCCN1)N1CCCNCC1
InChIInChI=1S/C13H25N3O/c17-13(16-10-3-7-14-9-11-16)6-5-12-4-1-2-8-15-12/h12,14-15H,1-11H2
InChIKeyNGZQBFARBYBCFI-UHFFFAOYSA-N
XLogP0.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-piperidin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 65363828
1-(4-methylsulfanylpiperidin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 114236996
N,N-dimethyl-4-(3-piperidin-2-ylpropanoyl)piperazine-1-carboxamide
CID 62211785
1-(3,4-dihydroxypyrrolidin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 106668830
3-[4-(3-piperidin-2-ylpropanoyl)piperazin-1-yl]propanenitrile
CID 115348003
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-piperidin-2-ylpropan-1-one
CID 114797531
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
2-[1-(3-piperidin-2-ylpropanoyl)azetidin-3-yl]acetic acid
CID 64605626
1-(3-methoxy-4-methylpiperidin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 102957327
1-(2,2-dimethylmorpholin-4-yl)-3-piperidin-2-ylpropan-1-one
CID 62212610
2-cyclopentyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 50988752
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one (CID 62210868) is 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one is O=C(CCC1CCCCN1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one?
The InChIKey is NGZQBFARBYBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c17-13(16-10-3-7-14-9-11-16)6-5-12-4-1-2-8-15-12/h12,14-15H,1-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one?
1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one has a molecular weight of 239.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-piperidin-2-ylpropan-1-one is sourced from PubChem (CID 62210868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).