2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide

C23H31N3O2 — CID 3971481

IUPAC2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C23H31N3O2/c1-3-25-19-6-5-18(10-20(19)26(4-2)22(25)28)24-21(27)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H,24,27)
InChIKeyJFXVNTYSVQSWIX-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.39
Rot. Bonds5

About 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide

2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide (PubChem CID 3971481) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
PubChem CID3971481
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C23H31N3O2/c1-3-25-19-6-5-18(10-20(19)26(4-2)22(25)28)24-21(27)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H,24,27)
InChIKeyJFXVNTYSVQSWIX-UHFFFAOYSA-N
XLogP4.39
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide (CID 3971481) is 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide is CCn1c(=O)n(CC)c2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The InChIKey is JFXVNTYSVQSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-25-19-6-5-18(10-20(19)26(4-2)22(25)28)24-21(27)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H,24,27).
What are the key properties of 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide has a molecular weight of 381.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 3971481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).