2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide

C18H17N7O4 — CID 29044590

IUPAC2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESNC(=NC1=N[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1)Nc1ccccc1
InChIInChI=1S/C18H17N7O4/c19-17(21-11-4-2-1-3-5-11)24-18-22-14(16(27)23-18)10-15(26)20-12-6-8-13(9-7-12)25(28)29/h1-9,14H,10H2,(H,20,26)(H4,19,21,22,23,24,27)/t14-/m1/s1
InChIKeyPCGSEVUGWTWAJO-CQSZACIVSA-N
MW395.38 g/mol
LogP1.20
Rot. Bonds5

About 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide

2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 29044590) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide
PubChem CID29044590
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESNC(=NC1=N[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1)Nc1ccccc1
InChIInChI=1S/C18H17N7O4/c19-17(21-11-4-2-1-3-5-11)24-18-22-14(16(27)23-18)10-15(26)20-12-6-8-13(9-7-12)25(28)29/h1-9,14H,10H2,(H,20,26)(H4,19,21,22,23,24,27)/t14-/m1/s1
InChIKeyPCGSEVUGWTWAJO-CQSZACIVSA-N
XLogP1.20
TPSA164.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.20
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 43841280
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-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methylphenyl)acetamide
CID 29158251
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
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-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 30465650
2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 43841162
2-[2-[(E)-[amino-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,5-dichlorophenyl)acetamide
CID 43841213
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-(2-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2,3-dichlorophenyl)acetamide
CID 43841237

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide (CID 29044590) is 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide is NC(=NC1=N[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1)Nc1ccccc1.
What is the InChIKey of 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is PCGSEVUGWTWAJO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N7O4/c19-17(21-11-4-2-1-3-5-11)24-18-22-14(16(27)23-18)10-15(26)20-12-6-8-13(9-7-12)25(28)29/h1-9,14H,10H2,(H,20,26)(H4,19,21,22,23,24,27)/t14-/m1/s1.
What are the key properties of 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide?
2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 395.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 29044590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).