1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone

C25H36N4O — CID 2839441

IUPAC1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/b26-24+
InChIKeyWARFEGRZQXZDJF-SHHOIMCASA-N
MW408.59 g/mol
LogP4.05
Rot. Bonds8

About 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone

1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone (PubChem CID 2839441) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone
PubChem CID2839441
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/b26-24+
InChIKeyWARFEGRZQXZDJF-SHHOIMCASA-N
XLogP4.05
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone (CID 2839441) is 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone is [H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone?
The InChIKey is WARFEGRZQXZDJF-SHHOIMCASA-N. The full InChI is InChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/b26-24+.
What are the key properties of 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone?
1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone has a molecular weight of 408.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone is sourced from PubChem (CID 2839441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).