2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide

C21H24N6O3 — CID 30465662

IUPAC2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@@H]2N=C(N=C(N)Nc3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H24N6O3/c1-3-30-16-10-8-14(9-11-16)23-18(28)12-17-19(29)26-21(25-17)27-20(22)24-15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H4,22,24,25,26,27,29)/t17-/m0/s1
InChIKeyRXLBHNDQJSEDRQ-KRWDZBQOSA-N
MW408.46 g/mol
LogP2.00
Rot. Bonds6

About 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 30465662) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID30465662
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@@H]2N=C(N=C(N)Nc3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H24N6O3/c1-3-30-16-10-8-14(9-11-16)23-18(28)12-17-19(29)26-21(25-17)27-20(22)24-15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H4,22,24,25,26,27,29)/t17-/m0/s1
InChIKeyRXLBHNDQJSEDRQ-KRWDZBQOSA-N
XLogP2.00
TPSA130.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 43841162
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-(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-(4-ethylphenyl)acetamide
CID 17228827
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-bromophenyl)acetamide
CID 17228829
butyl 4-[[2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl]amino]benzoate
CID 43841165
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 30465650
2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 29044590
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43841197
2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,5-dichlorophenyl)acetamide
CID 17228837
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 43841284
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 30465662) is 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@@H]2N=C(N=C(N)Nc3ccc(C)cc3)NC2=O)cc1.
What is the InChIKey of 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is RXLBHNDQJSEDRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-30-16-10-8-14(9-11-16)23-18(28)12-17-19(29)26-21(25-17)27-20(22)24-15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H4,22,24,25,26,27,29)/t17-/m0/s1.
What are the key properties of 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[[amino-(4-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 30465662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).