3-[2-iodoethyl(methyl)amino]azepan-2-one

C9H17IN2O — CID 131019285

IUPAC3-[2-iodoethyl(methyl)amino]azepan-2-one
SMILESCN(CCI)C1CCCCNC1=O
InChIInChI=1S/C9H17IN2O/c1-12(7-5-10)8-4-2-3-6-11-9(8)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyZMNVSDLDFCMWMP-UHFFFAOYSA-N
MW296.15 g/mol
LogP1.02
Rot. Bonds3

About 3-[2-iodoethyl(methyl)amino]azepan-2-one

3-[2-iodoethyl(methyl)amino]azepan-2-one (PubChem CID 131019285) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 3-[2-iodoethyl(methyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[2-iodoethyl(methyl)amino]azepan-2-one
PubChem CID131019285
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name3-[2-iodoethyl(methyl)amino]azepan-2-one
SMILESCN(CCI)C1CCCCNC1=O
InChIInChI=1S/C9H17IN2O/c1-12(7-5-10)8-4-2-3-6-11-9(8)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyZMNVSDLDFCMWMP-UHFFFAOYSA-N
XLogP1.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxybutyl(methyl)amino]azepan-2-one
CID 115773325
3-[methyl(piperidin-2-ylmethyl)amino]azepan-2-one
CID 106635412
3-[(1-fluorocyclohexyl)methyl-methylamino]azepan-2-one
CID 126856260
3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one
CID 62013989
3-[bis(2-hydroxyethyl)amino]azepan-2-one
CID 62021702
3-[2-aminoethyl(ethyl)amino]azepan-2-one
CID 61350282
3-[ethyl(2-hydroxyethyl)amino]azepan-2-one
CID 62021591
1-methyl-1-(2-oxopiperidin-3-yl)urea
CID 130678600
2-(2-ethylphenyl)-N-methyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 100655756
N-methyl-2-[2-[2-[methyl-(2-oxoazepan-3-yl)amino]-2-oxoethoxy]ethoxy]-N-(2-oxoazepan-3-yl)acetamide
CID 166196584
3-[2-aminoethyl(cyclobutyl)amino]azepan-2-one
CID 102875137
3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 55153048

Frequently Asked Questions

What is the IUPAC name of 3-[2-iodoethyl(methyl)amino]azepan-2-one?
The IUPAC name of 3-[2-iodoethyl(methyl)amino]azepan-2-one (CID 131019285) is 3-[2-iodoethyl(methyl)amino]azepan-2-one.
What is the SMILES notation for 3-[2-iodoethyl(methyl)amino]azepan-2-one?
The canonical SMILES for 3-[2-iodoethyl(methyl)amino]azepan-2-one is CN(CCI)C1CCCCNC1=O.
What is the InChIKey of 3-[2-iodoethyl(methyl)amino]azepan-2-one?
The InChIKey is ZMNVSDLDFCMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O/c1-12(7-5-10)8-4-2-3-6-11-9(8)13/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 3-[2-iodoethyl(methyl)amino]azepan-2-one?
3-[2-iodoethyl(methyl)amino]azepan-2-one has a molecular weight of 296.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-iodoethyl(methyl)amino]azepan-2-one is sourced from PubChem (CID 131019285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).