2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C13H25N3O3 — CID 79204679

IUPAC2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCCO)CC1
InChIInChI=1S/C13H25N3O3/c1-14(2)13(19)11-15-6-4-7-16(9-8-15)12(18)5-3-10-17/h17H,3-11H2,1-2H3
InChIKeyNAIIYXXOHWMPCY-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.62
Rot. Bonds5

About 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 79204679) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID79204679
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCCO)CC1
InChIInChI=1S/C13H25N3O3/c1-14(2)13(19)11-15-6-4-7-16(9-8-15)12(18)5-3-10-17/h17H,3-11H2,1-2H3
InChIKeyNAIIYXXOHWMPCY-UHFFFAOYSA-N
XLogP-0.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 60948570
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110923804
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
N,N-dimethyl-2-[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642320
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
2-[4-[2-(aminomethyl)pentanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227502
2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603367
2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718768
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227500
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 79204679) is 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)CCCO)CC1.
What is the InChIKey of 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is NAIIYXXOHWMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-14(2)13(19)11-15-6-4-7-16(9-8-15)12(18)5-3-10-17/h17H,3-11H2,1-2H3.
What are the key properties of 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 271.36 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 79204679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).