1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

C25H33N3O2 — CID 72549631

IUPAC1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2/c29-23(25-14-18-11-19(15-25)13-20(12-18)16-25)17-28-22-6-2-1-5-21(22)27(24(28)30)10-9-26-7-3-4-8-26/h1-2,5-6,18-20H,3-4,7-17H2
InChIKeyWSHJKOULHVFAAV-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.68
Rot. Bonds6

About 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (PubChem CID 72549631) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
PubChem CID72549631
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2/c29-23(25-14-18-11-19(15-25)13-20(12-18)16-25)17-28-22-6-2-1-5-21(22)27(24(28)30)10-9-26-7-3-4-8-26/h1-2,5-6,18-20H,3-4,7-17H2
InChIKeyWSHJKOULHVFAAV-UHFFFAOYSA-N
XLogP3.68
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-adamantyl)-2-oxoethyl]-3-[2-(dimethylamino)ethyl]benzimidazol-2-one;1-[2-(1-adamantyl)-2-oxoethyl]-3-[2-(methylamino)ethyl]benzimidazol-2-one;1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-one;1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one;1-(1-adamantyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-one;1-(3-methyl-2-oxobutyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-one
CID 159529807
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 72549386
N-(1-adamantylmethyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
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1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
1-(1-adamantyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanone
CID 2839441
2-(1-adamantyl)-4-(2-pyrrolidin-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 56683980
5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione
CID 54029857
2-(1-adamantyl)-4-(2-piperidin-1-ylethyl)imidazo[1,2-a]benzimidazole;dihydrobromide
CID 163342582
1-cyclohexyl-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
CID 72549860
1-(2-cyclopentyl-2-oxoethyl)-3-propylbenzimidazol-2-one
CID 104751301
1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one
CID 41402474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The IUPAC name of 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (CID 72549631) is 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The canonical SMILES for 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is O=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The InChIKey is WSHJKOULHVFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c29-23(25-14-18-11-19(15-25)13-20(12-18)16-25)17-28-22-6-2-1-5-21(22)27(24(28)30)10-9-26-7-3-4-8-26/h1-2,5-6,18-20H,3-4,7-17H2.
What are the key properties of 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one has a molecular weight of 407.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 72549631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).