3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide

C19H19N5O — CID 3591134

IUPAC3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc2nc(C)n(CC)c2c1
InChIInChI=1S/C19H19N5O/c1-3-23-12(2)21-16-9-8-13(10-17(16)23)19(25)22-24-11-14-6-4-5-7-15(14)18(24)20/h4-10,20H,3,11H2,1-2H3,(H,22,25)/b20-18+
InChIKeyPJOBHQSWBKILCL-CZIZESTLSA-N
MW333.40 g/mol
LogP2.85
Rot. Bonds3

About 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide

3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 3591134) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide
PubChem CID3591134
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1ccc2nc(C)n(CC)c2c1
InChIInChI=1S/C19H19N5O/c1-3-23-12(2)21-16-9-8-13(10-17(16)23)19(25)22-24-11-14-6-4-5-7-15(14)18(24)20/h4-10,20H,3,11H2,1-2H3,(H,22,25)/b20-18+
InChIKeyPJOBHQSWBKILCL-CZIZESTLSA-N
XLogP2.85
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide (CID 3591134) is 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide is [H]/N=C1\c2ccccc2CN1NC(=O)c1ccc2nc(C)n(CC)c2c1.
What is the InChIKey of 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is PJOBHQSWBKILCL-CZIZESTLSA-N. The full InChI is InChI=1S/C19H19N5O/c1-3-23-12(2)21-16-9-8-13(10-17(16)23)19(25)22-24-11-14-6-4-5-7-15(14)18(24)20/h4-10,20H,3,11H2,1-2H3,(H,22,25)/b20-18+.
What are the key properties of 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide?
3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-imino-1H-isoindol-2-yl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3591134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).