4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one

C9H17IN2O — CID 126986118

IUPAC4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CCCI)CC1=O
InChIInChI=1S/C9H17IN2O/c1-11-5-3-7-12(6-2-4-10)8-9(11)13/h2-8H2,1H3
InChIKeyREWOKCVDLLVGPZ-UHFFFAOYSA-N
MW296.15 g/mol
LogP0.98
Rot. Bonds3

About 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one

4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 126986118) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one
PubChem CID126986118
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CCCI)CC1=O
InChIInChI=1S/C9H17IN2O/c1-11-5-3-7-12(6-2-4-10)8-9(11)13/h2-8H2,1H3
InChIKeyREWOKCVDLLVGPZ-UHFFFAOYSA-N
XLogP0.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 50.98
H-Bond Donors ≤ 50
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

1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
CID 102889650
5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid
CID 102889464
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)hexanehydrazide
CID 102892888
4-butyl-1-methylpiperazin-2-one
CID 117005150
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
CID 102889641
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
CID 102889052
4-(2-chloroethyl)-1-methylpiperazin-2-one
CID 125497778
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
CID 102889480
ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate
CID 102889466

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one (CID 126986118) is 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(CCCI)CC1=O.
What is the InChIKey of 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is REWOKCVDLLVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O/c1-11-5-3-7-12(6-2-4-10)8-9(11)13/h2-8H2,1H3.
What are the key properties of 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one?
4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 296.15 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 126986118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).