N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide

C22H25N3O2 — CID 118938398

IUPACN-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide
SMILESCCC(O)(CC)c1ccc2nc(NC(=O)C3CC34CC4)n(C3=CC=C3)c2c1
InChIInChI=1S/C22H25N3O2/c1-3-22(27,4-2)14-8-9-17-18(12-14)25(15-6-5-7-15)20(23-17)24-19(26)16-13-21(16)10-11-21/h5-9,12,16,27H,3-4,10-11,13H2,1-2H3,(H,23,24,26)
InChIKeyDRGHEBBBFGGDOR-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.19
Rot. Bonds6

About N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide

N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide (PubChem CID 118938398) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide
PubChem CID118938398
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide
SMILESCCC(O)(CC)c1ccc2nc(NC(=O)C3CC34CC4)n(C3=CC=C3)c2c1
InChIInChI=1S/C22H25N3O2/c1-3-22(27,4-2)14-8-9-17-18(12-14)25(15-6-5-7-15)20(23-17)24-19(26)16-13-21(16)10-11-21/h5-9,12,16,27H,3-4,10-11,13H2,1-2H3,(H,23,24,26)
InChIKeyDRGHEBBBFGGDOR-UHFFFAOYSA-N
XLogP4.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide?
The IUPAC name of N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide (CID 118938398) is N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide.
What is the SMILES notation for N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide?
The canonical SMILES for N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide is CCC(O)(CC)c1ccc2nc(NC(=O)C3CC34CC4)n(C3=CC=C3)c2c1.
What is the InChIKey of N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide?
The InChIKey is DRGHEBBBFGGDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-22(27,4-2)14-8-9-17-18(12-14)25(15-6-5-7-15)20(23-17)24-19(26)16-13-21(16)10-11-21/h5-9,12,16,27H,3-4,10-11,13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide?
N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide is sourced from PubChem (CID 118938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).