ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate

C16H21IN2O3 — CID 85162281

IUPACethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1C(=O)NC(CCc2ccccc2)CC1CI
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)19-14(11-17)10-13(18-15(19)20)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,20)
InChIKeyNLBAXEQXHPYBQK-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.36
Rot. Bonds5

About ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate

ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate (PubChem CID 85162281) has the molecular formula C16H21IN2O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate
PubChem CID85162281
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nameethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1C(=O)NC(CCc2ccccc2)CC1CI
InChIInChI=1S/C16H21IN2O3/c1-2-22-16(21)19-14(11-17)10-13(18-15(19)20)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,20)
InChIKeyNLBAXEQXHPYBQK-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate
CID 10624960
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
CID 134831337
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
ethyl 5,5-dimethyl-2-(2-phenylethyl)morpholine-4-carboxylate
CID 110707040
ethyl (2R)-2-methoxy-3-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]propanoate
CID 174101760
ethyl 2-oxo-3-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]propanoate
CID 174101764
4-methyl-6-(2-phenylethyl)-3-propan-2-ylpiperidin-2-one
CID 58652515
S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate
CID 58946504
ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10968729

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate?
The IUPAC name of ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate (CID 85162281) is ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate is CCOC(=O)N1C(=O)NC(CCc2ccccc2)CC1CI.
What is the InChIKey of ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate?
The InChIKey is NLBAXEQXHPYBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-2-22-16(21)19-14(11-17)10-13(18-15(19)20)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,20).
What are the key properties of ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate?
ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 85162281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).