3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one

C19H23N3O2 — CID 110867336

IUPAC3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
SMILESCc1cc2[nH]c(=O)n(C(=O)C34CC5CC(CC(C5)C3)C4)c2cc1N
InChIInChI=1S/C19H23N3O2/c1-10-2-15-16(6-14(10)20)22(18(24)21-15)17(23)19-7-11-3-12(8-19)5-13(4-11)9-19/h2,6,11-13H,3-5,7-9,20H2,1H3,(H,21,24)
InChIKeyCBUOFMILPKYFHV-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.08
Rot. Bonds1

About 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one

3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one (PubChem CID 110867336) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
PubChem CID110867336
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
SMILESCc1cc2[nH]c(=O)n(C(=O)C34CC5CC(CC(C5)C3)C4)c2cc1N
InChIInChI=1S/C19H23N3O2/c1-10-2-15-16(6-14(10)20)22(18(24)21-15)17(23)19-7-11-3-12(8-19)5-13(4-11)9-19/h2,6,11-13H,3-5,7-9,20H2,1H3,(H,21,24)
InChIKeyCBUOFMILPKYFHV-UHFFFAOYSA-N
XLogP3.08
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
6-amino-N-cyclohexyl-5-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874386
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
5-amino-N-cyclohexyl-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874385
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
CID 110866721
6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110866696
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245637
1-adamantyl-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65298881
5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444849
6-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444777
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one (CID 110867336) is 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one is Cc1cc2[nH]c(=O)n(C(=O)C34CC5CC(CC(C5)C3)C4)c2cc1N.
What is the InChIKey of 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one?
The InChIKey is CBUOFMILPKYFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-10-2-15-16(6-14(10)20)22(18(24)21-15)17(23)19-7-11-3-12(8-19)5-13(4-11)9-19/h2,6,11-13H,3-5,7-9,20H2,1H3,(H,21,24).
What are the key properties of 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one?
3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one has a molecular weight of 325.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110867336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).