1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide

C24H28N6O — CID 22349332

IUPAC1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(C(=C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C24H28N6O/c1-15(2)11-12-28-19-10-9-17(23(25)26)13-18(19)27-22(28)14-29-20-7-5-6-8-21(20)30(16(3)4)24(29)31/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H3,25,26)
InChIKeyOWMVDUVZQXBRTC-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.02
Rot. Bonds7

About 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide

1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide (PubChem CID 22349332) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide
PubChem CID22349332
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(C(=C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C24H28N6O/c1-15(2)11-12-28-19-10-9-17(23(25)26)13-18(19)27-22(28)14-29-20-7-5-6-8-21(20)30(16(3)4)24(29)31/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H3,25,26)
InChIKeyOWMVDUVZQXBRTC-UHFFFAOYSA-N
XLogP4.02
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide (CID 22349332) is 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(C(=C)C)c3ccccc31)n2CCC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide?
The InChIKey is OWMVDUVZQXBRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15(2)11-12-28-19-10-9-17(23(25)26)13-18(19)27-22(28)14-29-20-7-5-6-8-21(20)30(16(3)4)24(29)31/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H3,25,26).
What are the key properties of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide?
1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide has a molecular weight of 416.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide is sourced from PubChem (CID 22349332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).