2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride

C9H21Cl2N3O — CID 67246184

IUPAC2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride
SMILESCN(C)C(=O)CN1CCCNCC1.Cl.Cl
InChIInChI=1S/C9H19N3O.2ClH/c1-11(2)9(13)8-12-6-3-4-10-5-7-12;;/h10H,3-8H2,1-2H3;2*1H
InChIKeyAAHNKXZKCWODJY-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.21
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride

2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride (PubChem CID 67246184) has the molecular formula C9H21Cl2N3O and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride
PubChem CID67246184
Molecular FormulaC9H21Cl2N3O
Molecular Weight258.19 g/mol
Exact Mass257.11
IUPAC Name2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride
SMILESCN(C)C(=O)CN1CCCNCC1.Cl.Cl
InChIInChI=1S/C9H19N3O.2ClH/c1-11(2)9(13)8-12-6-3-4-10-5-7-12;;/h10H,3-8H2,1-2H3;2*1H
InChIKeyAAHNKXZKCWODJY-UHFFFAOYSA-N
XLogP0.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride (CID 67246184) is 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride is CN(C)C(=O)CN1CCCNCC1.Cl.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride?
The InChIKey is AAHNKXZKCWODJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O.2ClH/c1-11(2)9(13)8-12-6-3-4-10-5-7-12;;/h10H,3-8H2,1-2H3;2*1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride?
2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride has a molecular weight of 258.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N,N-dimethylacetamide;dihydrochloride is sourced from PubChem (CID 67246184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).