1-(1,4-diazepan-4-ium-1-yl)ethanone

C7H15N2O+ — CID 7269311

IUPAC1-(1,4-diazepan-4-ium-1-yl)ethanone
SMILESCC(=O)N1CCC[NH2+]CC1
InChIInChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3/p+1
InChIKeyTWJPZMYNUBAUGA-UHFFFAOYSA-O
MW143.21 g/mol
LogP-1.20
Rot. Bonds

About 1-(1,4-diazepan-4-ium-1-yl)ethanone

1-(1,4-diazepan-4-ium-1-yl)ethanone (PubChem CID 7269311) has the molecular formula C7H15N2O+ and a molecular weight of 143.21 g/mol. Its IUPAC name is 1-(1,4-diazepan-4-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-4-ium-1-yl)ethanone
PubChem CID7269311
Molecular FormulaC7H15N2O+
Molecular Weight143.21 g/mol
Exact Mass143.12
IUPAC Name1-(1,4-diazepan-4-ium-1-yl)ethanone
SMILESCC(=O)N1CCC[NH2+]CC1
InChIInChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3/p+1
InChIKeyTWJPZMYNUBAUGA-UHFFFAOYSA-O
XLogP-1.20
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-Acetylhomopiperazine
CID 4186202
N-(3-aminopropyl)acetamide
CID 13793967
1,4-Diazepan-5-one
CID 2737264
2-amino-N-propylacetamide
CID 4961985
1,4-Diazepane-1-carbaldehyde
CID 7006656
N-(2-(Dimethylamino)ethyl)acetamide
CID 95238
Propanamide, N-(2-(dimethylamino)ethyl)-
CID 2394863
N-(2-Aminoethyl)propanamide
CID 4551317
1,4-Diazepan-2-one
CID 13428532
3-Methyl-1,4-diazepan-2-one
CID 17808893
2-(1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide
CID 13270103
2-(1,4-diazepan-1-yl)-N-methyl-N-pentylacetamide
CID 49853583

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-4-ium-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-4-ium-1-yl)ethanone (CID 7269311) is 1-(1,4-diazepan-4-ium-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-4-ium-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-4-ium-1-yl)ethanone is CC(=O)N1CCC[NH2+]CC1.
What is the InChIKey of 1-(1,4-diazepan-4-ium-1-yl)ethanone?
The InChIKey is TWJPZMYNUBAUGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14N2O/c1-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3/p+1.
What are the key properties of 1-(1,4-diazepan-4-ium-1-yl)ethanone?
1-(1,4-diazepan-4-ium-1-yl)ethanone has a molecular weight of 143.21 g/mol, XLogP of -1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-4-ium-1-yl)ethanone is sourced from PubChem (CID 7269311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).