4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H18N4O2 — CID 133410872

IUPAC4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O2/c23-16-14-10-5-6-11(9-10)15(14)17(24)22(16)8-7-19-18-20-12-3-1-2-4-13(12)21-18/h1-6,10-11,14-15H,7-9H2,(H2,19,20,21)
InChIKeyLOVZPTJKAJHNDP-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.78
Rot. Bonds4

About 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 133410872) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID133410872
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O2/c23-16-14-10-5-6-11(9-10)15(14)17(24)22(16)8-7-19-18-20-12-3-1-2-4-13(12)21-18/h1-6,10-11,14-15H,7-9H2,(H2,19,20,21)
InChIKeyLOVZPTJKAJHNDP-UHFFFAOYSA-N
XLogP1.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
(1H-benzimidazol-2-ylamino)methylphosphonic acid
CID 57013853
N-(2-chloroprop-2-enyl)-1H-benzimidazol-2-amine
CID 115865665
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 133493207
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
1-amino-3-(1H-benzimidazol-2-ylamino)propan-2-one
CID 157412307
N-(1H-benzimidazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55141811
3-(1H-benzimidazol-2-ylamino)-N,N-dimethylpropanamide
CID 55025805
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
CID 133410530

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 133410872) is 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nc2ccccc2[nH]1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LOVZPTJKAJHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-16-14-10-5-6-11(9-10)15(14)17(24)22(16)8-7-19-18-20-12-3-1-2-4-13(12)21-18/h1-6,10-11,14-15H,7-9H2,(H2,19,20,21).
What are the key properties of 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 322.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 133410872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).