5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione

C18H25N3O3 — CID 135589695

IUPAC5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
SMILESCCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C18H25N3O3/c1-5-7-12(3)18(6-2)15(22)20-17(21-16(18)23)19-13-8-10-14(24-4)11-9-13/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyDMEMNPJCDVLYPA-LBPRGKRZSA-N
MW331.42 g/mol
LogP2.76
Rot. Bonds6

About 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione

5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione (PubChem CID 135589695) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
PubChem CID135589695
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
SMILESCCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C18H25N3O3/c1-5-7-12(3)18(6-2)15(22)20-17(21-16(18)23)19-13-8-10-14(24-4)11-9-13/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyDMEMNPJCDVLYPA-LBPRGKRZSA-N
XLogP2.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 12729570
2-(4-methoxyphenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292283
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135411286
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
3-(4-methoxyphenyl)imino-7-methyl-1H-indol-2-one
CID 135449508
5-bromo-3-(4-methoxyphenyl)imino-1H-indol-2-one
CID 135400370
4-bromo-3-(4-methoxyphenyl)imino-5-methyl-1H-indol-2-one
CID 135421501
1-[(3S)-hex-1-en-3-yl]oxy-4-methoxybenzene
CID 11321707
N-butan-2-yl-4-methoxy-N-methylaniline
CID 154139532
2-(4-fluorophenyl)imino-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135455198

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione (CID 135589695) is 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione is CCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O.
What is the InChIKey of 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The InChIKey is DMEMNPJCDVLYPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-7-12(3)18(6-2)15(22)20-17(21-16(18)23)19-13-8-10-14(24-4)11-9-13/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22,23)/t12-/m0/s1.
What are the key properties of 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione has a molecular weight of 331.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135589695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).