benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C21H22N2O3 — CID 4674277

IUPACbenzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-15-9-11-17(12-10-15)19-18(14(2)22-21(25)23-19)20(24)26-13-16-7-5-4-6-8-16/h4-12,18-19H,2-3,13H2,1H3,(H2,22,23,25)
InChIKeyOLRGHZIUPWAPDC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.48
Rot. Bonds5

About benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 4674277) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID4674277
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-15-9-11-17(12-10-15)19-18(14(2)22-21(25)23-19)20(24)26-13-16-7-5-4-6-8-16/h4-12,18-19H,2-3,13H2,1H3,(H2,22,23,25)
InChIKeyOLRGHZIUPWAPDC-UHFFFAOYSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321045
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 4564475
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4277298
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 4674277) is benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is OLRGHZIUPWAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-15-9-11-17(12-10-15)19-18(14(2)22-21(25)23-19)20(24)26-13-16-7-5-4-6-8-16/h4-12,18-19H,2-3,13H2,1H3,(H2,22,23,25).
What are the key properties of benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4674277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).