2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide

C11H20BrN3O2 — CID 62855599

IUPAC2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCC(Br)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C11H20BrN3O2/c1-2-9(12)11(17)15-5-3-4-14(6-7-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16)
InChIKeyYJYIMTXSBRRRJJ-UHFFFAOYSA-N
MW306.20 g/mol
LogP0.18
Rot. Bonds4

About 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide

2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 62855599) has the molecular formula C11H20BrN3O2 and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID62855599
Molecular FormulaC11H20BrN3O2
Molecular Weight306.20 g/mol
Exact Mass305.07
IUPAC Name2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCC(Br)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C11H20BrN3O2/c1-2-9(12)11(17)15-5-3-4-14(6-7-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16)
InChIKeyYJYIMTXSBRRRJJ-UHFFFAOYSA-N
XLogP0.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497872
2-[4-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
2-[4-(6-amino-2-methylheptanoyl)-1,4-diazepan-1-yl]acetamide
CID 65292332
2-(azetidin-1-yl)acetamide
CID 18923030
2-[4-[(2R)-2-ethoxy-2-phenylacetyl]-1,4-diazepan-1-yl]acetamide
CID 95584791
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[4-[2-(cyclopropylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873492
2-[4-[2-(cyclopentylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 60963214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide (CID 62855599) is 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide is CCC(Br)C(=O)N1CCCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is YJYIMTXSBRRRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2/c1-2-9(12)11(17)15-5-3-4-14(6-7-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16).
What are the key properties of 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 306.20 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 62855599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).