(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C22H23N3O4 — CID 7340667

IUPAC(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-4-14(2)15-5-7-16(8-6-15)23-13-19-20(26)24-22(28)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-14,19H,4H2,1-3H3,(H,24,26,28)/b23-13+/t14-,19+/m1/s1
InChIKeyDBOKWBDQKRVFRX-HXCVSQATSA-N
MW393.44 g/mol
LogP3.81
Rot. Bonds6

About (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7340667) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7340667
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-4-14(2)15-5-7-16(8-6-15)23-13-19-20(26)24-22(28)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-14,19H,4H2,1-3H3,(H,24,26,28)/b23-13+/t14-,19+/m1/s1
InChIKeyDBOKWBDQKRVFRX-HXCVSQATSA-N
XLogP3.81
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7340663
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
(5R)-5-[[4-(dimethylamino)phenyl]iminomethyl]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7340635
(5S)-5-[[4-(dimethylamino)phenyl]iminomethyl]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7340636
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
N-(4-butan-2-ylphenyl)-1-[1-(4-methoxyphenyl)pyrrol-3-yl]methanimine
CID 50855445
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
5-[2-(diethylamino)ethyliminomethyl]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 7368037

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 7340667) is (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CC[C@@H](C)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DBOKWBDQKRVFRX-HXCVSQATSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-14(2)15-5-7-16(8-6-15)23-13-19-20(26)24-22(28)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-14,19H,4H2,1-3H3,(H,24,26,28)/b23-13+/t14-,19+/m1/s1.
What are the key properties of (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 393.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7340667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).