1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone

C16H31BrN2O — CID 105343708

IUPAC1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCCCCCCCCBr)CC1
InChIInChI=1S/C16H31BrN2O/c1-16(20)19-13-9-12-18(14-15-19)11-8-6-4-2-3-5-7-10-17/h2-15H2,1H3
InChIKeyYWCGMZYAPZCOCS-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.67
Rot. Bonds9

About 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone

1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 105343708) has the molecular formula C16H31BrN2O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
PubChem CID105343708
Molecular FormulaC16H31BrN2O
Molecular Weight347.34 g/mol
Exact Mass346.16
IUPAC Name1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCCCCCCCCBr)CC1
InChIInChI=1S/C16H31BrN2O/c1-16(20)19-13-9-12-18(14-15-19)11-8-6-4-2-3-5-7-10-17/h2-15H2,1H3
InChIKeyYWCGMZYAPZCOCS-UHFFFAOYSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
1-(9-bromononyl)-4-methylpiperazine
CID 105343553
1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
CID 79316912
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851
1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 171328320
1-(azetidin-1-yl)ethanone
CID 14061673
ethane;1-[4-(7-hydroxyheptyl)piperazin-1-yl]ethanone;7-piperidin-1-yl-N-propan-2-ylheptan-1-amine
CID 165134770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone (CID 105343708) is 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCCCCCCCCBr)CC1.
What is the InChIKey of 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YWCGMZYAPZCOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2O/c1-16(20)19-13-9-12-18(14-15-19)11-8-6-4-2-3-5-7-10-17/h2-15H2,1H3.
What are the key properties of 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 347.34 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 105343708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).