1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate

C22H21N3O — CID 86703397

IUPAC1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccccc1-c1ccccc1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C15H15NO.C7H6N2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12;1-2-4-7-6(3-1)8-5-9-7/h3-11,16H,2H2,1H3;1-5H,(H,8,9)/b16-15-;
InChIKeyRNHSBUYVAJWEBA-YFKNTREVSA-N
MW343.43 g/mol
LogP5.28
Rot. Bonds3

About 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate

1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate (PubChem CID 86703397) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate.

Molecular Properties

Compound Name1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate
PubChem CID86703397
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccccc1-c1ccccc1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C15H15NO.C7H6N2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12;1-2-4-7-6(3-1)8-5-9-7/h3-11,16H,2H2,1H3;1-5H,(H,8,9)/b16-15-;
InChIKeyRNHSBUYVAJWEBA-YFKNTREVSA-N
XLogP5.28
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate?
The IUPAC name of 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate (CID 86703397) is 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate.
What is the SMILES notation for 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate?
The canonical SMILES for 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate is [H]/N=C(\OCC)c1ccccc1-c1ccccc1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate?
The InChIKey is RNHSBUYVAJWEBA-YFKNTREVSA-N. The full InChI is InChI=1S/C15H15NO.C7H6N2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12;1-2-4-7-6(3-1)8-5-9-7/h3-11,16H,2H2,1H3;1-5H,(H,8,9)/b16-15-;.
What are the key properties of 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate?
1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate has a molecular weight of 343.43 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;ethyl 2-phenylbenzenecarboximidate is sourced from PubChem (CID 86703397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).