2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H20N6O4 — CID 30465582

IUPAC2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNC(=NC1=N[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N1)Nc1ccccc1
InChIInChI=1S/C20H20N6O4/c21-19(23-12-4-2-1-3-5-12)26-20-24-14(18(28)25-20)11-17(27)22-13-6-7-15-16(10-13)30-9-8-29-15/h1-7,10,14H,8-9,11H2,(H,22,27)(H4,21,23,24,25,26,28)/t14-/m0/s1
InChIKeyYSRXAUUSIJMTBT-AWEZNQCLSA-N
MW408.42 g/mol
LogP1.07
Rot. Bonds4

About 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 30465582) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID30465582
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNC(=NC1=N[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N1)Nc1ccccc1
InChIInChI=1S/C20H20N6O4/c21-19(23-12-4-2-1-3-5-12)26-20-24-14(18(28)25-20)11-17(27)22-13-6-7-15-16(10-13)30-9-8-29-15/h1-7,10,14H,8-9,11H2,(H,22,27)(H4,21,23,24,25,26,28)/t14-/m0/s1
InChIKeyYSRXAUUSIJMTBT-AWEZNQCLSA-N
XLogP1.07
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 43841243
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 17228827
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,5-dichlorophenyl)acetamide
CID 17228837
2-[(4R)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 30465671
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 43841162
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 30465650
2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 43841256
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 43841280
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 110698561
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3R)-6-(methoxymethyl)-2-oxo-7-phenyl-1,3-dihydroimidazo[2,1-e]pyrazol-3-yl]acetamide
CID 136768488

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 30465582) is 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is NC(=NC1=N[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N1)Nc1ccccc1.
What is the InChIKey of 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is YSRXAUUSIJMTBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O4/c21-19(23-12-4-2-1-3-5-12)26-20-24-14(18(28)25-20)11-17(27)22-13-6-7-15-16(10-13)30-9-8-29-15/h1-7,10,14H,8-9,11H2,(H,22,27)(H4,21,23,24,25,26,28)/t14-/m0/s1.
What are the key properties of 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 408.42 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 30465582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).