2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C21H20N6O — CID 4854819

IUPAC2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C21H20N6O/c1-15-18(16(2)27(25-15)17-8-4-3-5-9-17)12-23-24-21(28)13-26-14-22-19-10-6-7-11-20(19)26/h3-12,14H,13H2,1-2H3,(H,24,28)
InChIKeyROCXFURJZPVFGJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.99
Rot. Bonds5

About 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 4854819) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID4854819
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C21H20N6O/c1-15-18(16(2)27(25-15)17-8-4-3-5-9-17)12-23-24-21(28)13-26-14-22-19-10-6-7-11-20(19)26/h3-12,14H,13H2,1-2H3,(H,24,28)
InChIKeyROCXFURJZPVFGJ-UHFFFAOYSA-N
XLogP2.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 9121187
N-[(Z)-(4-anilinophenyl)methylideneamino]-2-(benzimidazol-1-yl)acetamide
CID 9044974
2-(benzimidazol-1-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6900476
2-(benzimidazol-1-yl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5395175
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 6880770
2-(benzimidazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 728512
2-(benzimidazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6861925
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862499
2-(benzimidazol-1-yl)-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 6264883
2-(benzimidazol-1-yl)-N-(furan-2-ylmethylideneamino)acetamide
CID 697064
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 3333565
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 4854819) is 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)Cn1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is ROCXFURJZPVFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-15-18(16(2)27(25-15)17-8-4-3-5-9-17)12-23-24-21(28)13-26-14-22-19-10-6-7-11-20(19)26/h3-12,14H,13H2,1-2H3,(H,24,28).
What are the key properties of 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 372.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 4854819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).