2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

C15H18N6O6 — CID 135548514

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2C(=O)NC3NC(=O)NC32)cc(OC)c1O
InChIInChI=1S/C15H18N6O6/c1-26-8-3-7(4-9(27-2)11(8)23)5-16-20-10(22)6-21-13-12(18-15(21)25)17-14(24)19-13/h3-5,12-13,23H,6H2,1-2H3,(H,18,25)(H,20,22)(H2,17,19,24)/b16-5+
InChIKeyFSBYUPXEBFKIBM-FZSIALSZSA-N
MW378.35 g/mol
LogP-1.15
Rot. Bonds6

About 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 135548514) has the molecular formula C15H18N6O6 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID135548514
Molecular FormulaC15H18N6O6
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2C(=O)NC3NC(=O)NC32)cc(OC)c1O
InChIInChI=1S/C15H18N6O6/c1-26-8-3-7(4-9(27-2)11(8)23)5-16-20-10(22)6-21-13-12(18-15(21)25)17-14(24)19-13/h3-5,12-13,23H,6H2,1-2H3,(H,18,25)(H,20,22)(H2,17,19,24)/b16-5+
InChIKeyFSBYUPXEBFKIBM-FZSIALSZSA-N
XLogP-1.15
TPSA153.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 137101711
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
CID 714782
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 135684132

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 135548514) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CN2C(=O)NC3NC(=O)NC32)cc(OC)c1O.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is FSBYUPXEBFKIBM-FZSIALSZSA-N. The full InChI is InChI=1S/C15H18N6O6/c1-26-8-3-7(4-9(27-2)11(8)23)5-16-20-10(22)6-21-13-12(18-15(21)25)17-14(24)19-13/h3-5,12-13,23H,6H2,1-2H3,(H,18,25)(H,20,22)(H2,17,19,24)/b16-5+.
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 378.35 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135548514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).