4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

C24H25N5O5 — CID 3365848

IUPAC4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESCc1ccccc1N1C(=O)NC(=O)C(C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H25N5O5/c1-14-7-5-6-8-18(14)29-21(32)17(20(31)27-23(29)34)13-25-28-19(30)15-9-11-16(12-10-15)26-22(33)24(2,3)4/h5-13,17H,1-4H3,(H,26,33)(H,28,30)(H,27,31,34)
InChIKeyAAURXNMEVUFGSZ-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.59
Rot. Bonds5

About 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (PubChem CID 3365848) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
PubChem CID3365848
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESCc1ccccc1N1C(=O)NC(=O)C(C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H25N5O5/c1-14-7-5-6-8-18(14)29-21(32)17(20(31)27-23(29)34)13-25-28-19(30)15-9-11-16(12-10-15)26-22(33)24(2,3)4/h5-13,17H,1-4H3,(H,26,33)(H,28,30)(H,27,31,34)
InChIKeyAAURXNMEVUFGSZ-UHFFFAOYSA-N
XLogP2.59
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide
CID 124545650
N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
CID 124551156
4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 124554062
5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7029545
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
CID 27877189
N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide
CID 4317336
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
4-(2,2-dimethylpropanoylamino)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6019682
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811
2,2-dimethyl-N-[4-[[(4-methylbenzoyl)amino]carbamoyl]phenyl]propanamide
CID 1100701
4-acetamido-N-[(Z)-benzylideneamino]benzamide
CID 5397950

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (CID 3365848) is 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is Cc1ccccc1N1C(=O)NC(=O)C(C=NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)C1=O.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The InChIKey is AAURXNMEVUFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-14-7-5-6-8-18(14)29-21(32)17(20(31)27-23(29)34)13-25-28-19(30)15-9-11-16(12-10-15)26-22(33)24(2,3)4/h5-13,17H,1-4H3,(H,26,33)(H,28,30)(H,27,31,34).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide has a molecular weight of 463.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 3365848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).