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

C21H28N2O3 — CID 3321045

IUPACcycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OC1CCCCCC1
InChIInChI=1S/C21H28N2O3/c1-3-15-10-12-16(13-11-15)19-18(14(2)22-21(25)23-19)20(24)26-17-8-6-4-5-7-9-17/h10-13,17-19H,2-9H2,1H3,(H2,22,23,25)
InChIKeyDSVDNKWWZCXHOW-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.00
Rot. Bonds4

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

cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 3321045) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID3321045
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namecycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OC1CCCCCC1
InChIInChI=1S/C21H28N2O3/c1-3-15-10-12-16(13-11-15)19-18(14(2)22-21(25)23-19)20(24)26-17-8-6-4-5-7-9-17/h10-13,17-19H,2-9H2,1H3,(H2,22,23,25)
InChIKeyDSVDNKWWZCXHOW-UHFFFAOYSA-N
XLogP4.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl 4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4172548
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2054466
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4077950
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
(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
methyl (4S,5R)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2404888
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 3321045) is cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(CC)cc2)C1C(=O)OC1CCCCCC1.
What is the InChIKey of cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is DSVDNKWWZCXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-15-10-12-16(13-11-15)19-18(14(2)22-21(25)23-19)20(24)26-17-8-6-4-5-7-9-17/h10-13,17-19H,2-9H2,1H3,(H2,22,23,25).
What are the key properties of cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3321045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).