2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C14H26ClN3O2 — CID 60948570

IUPAC2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C14H26ClN3O2/c1-16(2)14(20)12-17-8-5-9-18(11-10-17)13(19)6-3-4-7-15/h3-12H2,1-2H3
InChIKeyXEQJDTHZPMGJLE-UHFFFAOYSA-N
MW303.83 g/mol
LogP1.02
Rot. Bonds6

About 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 60948570) has the molecular formula C14H26ClN3O2 and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID60948570
Molecular FormulaC14H26ClN3O2
Molecular Weight303.83 g/mol
Exact Mass303.17
IUPAC Name2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C14H26ClN3O2/c1-16(2)14(20)12-17-8-5-9-18(11-10-17)13(19)6-3-4-7-15/h3-12H2,1-2H3
InChIKeyXEQJDTHZPMGJLE-UHFFFAOYSA-N
XLogP1.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 79204679
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603367
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514
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-(5-hydroxypentyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110923804
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63307721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 60948570) is 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)CCCCCl)CC1.
What is the InChIKey of 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is XEQJDTHZPMGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O2/c1-16(2)14(20)12-17-8-5-9-18(11-10-17)13(19)6-3-4-7-15/h3-12H2,1-2H3.
What are the key properties of 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 303.83 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 60948570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).